Molecule SMILES: CC(C)n1cnoc1=O
Rotational constants A, B, C (GHz): 2.70753, 1.33113, 1.10954
Dipole moment mu (Debye): 5.5181
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1148.2767
Zero-point vibrational energy (Hartree): 0.135635
Internal energy at 0 K (Hartree): -455.174204
Internal energy at 298.15 K (Hartree): -455.165609
Enthalpy at 298.15 K (Hartree): -455.164665
Free energy at 298.15 K (Hartree): -455.208301
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1657.42697152
Atomization energy at 298.15 K (kcal/mol): -1667.142065858
Atomization enthalpy at 298.15 K (kcal/mol): -1676.624981866
Atomization free energy at 298.15 K (kcal/mol): -1542.066971978