Molecule SMILES: CC(C)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 3.97836, 1.04651, 0.88184
Dipole moment mu (Debye): 5.7626
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1307.5245
Zero-point vibrational energy (Hartree): 0.135535
Internal energy at 0 K (Hartree): -455.181941
Internal energy at 298.15 K (Hartree): -455.173192
Enthalpy at 298.15 K (Hartree): -455.172248
Free energy at 298.15 K (Hartree): -455.215907
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1662.2820086531
Atomization energy at 298.15 K (kcal/mol): -1671.900466605
Atomization enthalpy at 298.15 K (kcal/mol): -1681.3833826131
Atomization free energy at 298.15 K (kcal/mol): -1546.8398054321