Molecule SMILES: CCC1OC1(C)CC=O
Rotational constants A, B, C (GHz): 4.52108, 0.75058, 0.70833
Dipole moment mu (Debye): 3.1877
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1655.3049
Zero-point vibrational energy (Hartree): 0.178453
Internal energy at 0 K (Hartree): -424.228678
Internal energy at 298.15 K (Hartree): -424.218033
Enthalpy at 298.15 K (Hartree): -424.217089
Free energy at 298.15 K (Hartree): -424.265518
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -1988.4756195601
Atomization energy at 298.15 K (kcal/mol): -2000.459786442
Atomization enthalpy at 298.15 K (kcal/mol): -2012.31468647
Atomization free energy at 298.15 K (kcal/mol): -1848.711167499