Molecule SMILES: CC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 4.28485, 1.19051, 1.00402
Dipole moment mu (Debye): 3.954
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1167.5671
Zero-point vibrational energy (Hartree): 0.140561
Internal energy at 0 K (Hartree): -401.011924
Internal energy at 298.15 K (Hartree): -401.002945
Enthalpy at 298.15 K (Hartree): -401.002001
Free energy at 298.15 K (Hartree): -401.046777
Heat capacity at 298.15 K (cal/mol K): 31.66
Atomization energy at 0 K (kcal/mol): -1608.0470332921
Atomization energy at 298.15 K (kcal/mol): -1617.521164174
Atomization enthalpy at 298.15 K (kcal/mol): -1627.004707691
Atomization free energy at 298.15 K (kcal/mol): -1495.9111749921