Molecule SMILES: CC1(C)CC1(O)C(N)=O
Rotational constants A, B, C (GHz): 2.39354, 1.42385, 1.11914
Dipole moment mu (Debye): 2.7056
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1175.3548
Zero-point vibrational energy (Hartree): 0.168624
Internal energy at 0 K (Hartree): -440.317125
Internal energy at 298.15 K (Hartree): -440.307033
Enthalpy at 298.15 K (Hartree): -440.306089
Free energy at 298.15 K (Hartree): -440.351287
Heat capacity at 298.15 K (cal/mol K): 38.446
Atomization energy at 0 K (kcal/mol): -1895.3727367391
Atomization energy at 298.15 K (kcal/mol): -1906.814735845
Atomization enthalpy at 298.15 K (kcal/mol): -1918.076639868
Atomization free energy at 298.15 K (kcal/mol): -1760.3051895431