Molecule SMILES: CC1(CC1)NC(=O)NC
Rotational constants A, B, C (GHz): 3.76038, 0.88821, 0.86317
Dipole moment mu (Debye): 3.3623
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1479.2776
Zero-point vibrational energy (Hartree): 0.181435
Internal energy at 0 K (Hartree): -420.435999
Internal energy at 298.15 K (Hartree): -420.425592
Enthalpy at 298.15 K (Hartree): -420.424648
Free energy at 298.15 K (Hartree): -420.471731
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -1957.69630311
Atomization energy at 298.15 K (kcal/mol): -1969.829189625
Atomization enthalpy at 298.15 K (kcal/mol): -1981.684089653
Atomization free energy at 298.15 K (kcal/mol): -1816.876380911