Molecule SMILES: CC1(CN1C(=O)NC)C
Rotational constants A, B, C (GHz): 3.47374, 0.99923, 0.9133
Dipole moment mu (Debye): 3.2801
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1401.681
Zero-point vibrational energy (Hartree): 0.180571
Internal energy at 0 K (Hartree): -420.43015
Internal energy at 298.15 K (Hartree): -420.419602
Enthalpy at 298.15 K (Hartree): -420.418658
Free energy at 298.15 K (Hartree): -420.465861
Heat capacity at 298.15 K (cal/mol K): 37.799
Atomization energy at 0 K (kcal/mol): -1954.026002969
Atomization energy at 298.15 K (kcal/mol): -1966.070410715
Atomization enthalpy at 298.15 K (kcal/mol): -1977.925310743
Atomization free energy at 298.15 K (kcal/mol): -1813.192903081