Molecule SMILES: CC1(CN(C1)C(=O)N)O
Rotational constants A, B, C (GHz): 3.57595, 0.96648, 0.91344
Dipole moment mu (Debye): 3.6724
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1345.1422
Zero-point vibrational energy (Hartree): 0.158397
Internal energy at 0 K (Hartree): -456.370106
Internal energy at 298.15 K (Hartree): -456.360545
Enthalpy at 298.15 K (Hartree): -456.359601
Free energy at 298.15 K (Hartree): -456.404568
Heat capacity at 298.15 K (cal/mol K): 35.654
Atomization energy at 0 K (kcal/mol): -1780.0146197241
Atomization energy at 298.15 K (kcal/mol): -1790.900645856
Atomization enthalpy at 298.15 K (kcal/mol): -1801.569553874
Atomization free energy at 298.15 K (kcal/mol): -1651.512699195