Molecule SMILES: CC1(CNC(=O)NC1)C
Rotational constants A, B, C (GHz): 3.22345, 1.20176, 1.09737
Dipole moment mu (Debye): 4.1651
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1202.3997
Zero-point vibrational energy (Hartree): 0.184258
Internal energy at 0 K (Hartree): -420.470984
Internal energy at 298.15 K (Hartree): -420.461774
Enthalpy at 298.15 K (Hartree): -420.46083
Free energy at 298.15 K (Hartree): -420.504413
Heat capacity at 298.15 K (cal/mol K): 35.458
Atomization energy at 0 K (kcal/mol): -1979.649705475
Atomization energy at 298.15 K (kcal/mol): -1992.5337202631
Atomization enthalpy at 298.15 K (kcal/mol): -2004.388620291
Atomization free energy at 298.15 K (kcal/mol): -1837.384630049