Molecule SMILES: CN(C=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 3.15935, 0.97897, 0.91443
Dipole moment mu (Debye): 3.8928
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1403.4023
Zero-point vibrational energy (Hartree): 0.192231
Internal energy at 0 K (Hartree): -404.367768
Internal energy at 298.15 K (Hartree): -404.357395
Enthalpy at 298.15 K (Hartree): -404.356451
Free energy at 298.15 K (Hartree): -404.402911
Heat capacity at 298.15 K (cal/mol K): 37.992
Atomization energy at 0 K (kcal/mol): -2063.484907875
Atomization energy at 298.15 K (kcal/mol): -2076.528309949
Atomization enthalpy at 298.15 K (kcal/mol): -2088.976205982
Atomization free energy at 298.15 K (kcal/mol): -1915.918008908