Molecule SMILES: CNC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.64597, 1.08919, 0.97476
Dipole moment mu (Debye): 3.3726
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1293.1069
Zero-point vibrational energy (Hartree): 0.171757
Internal energy at 0 K (Hartree): -403.132208
Internal energy at 298.15 K (Hartree): -403.123312
Enthalpy at 298.15 K (Hartree): -403.122368
Free energy at 298.15 K (Hartree): -403.167192
Heat capacity at 298.15 K (cal/mol K): 32.757
Atomization energy at 0 K (kcal/mol): -1916.011507749
Atomization energy at 298.15 K (kcal/mol): -1928.204635128
Atomization enthalpy at 298.15 K (kcal/mol): -1939.466539151
Atomization free energy at 298.15 K (kcal/mol): -1781.715796623