Molecule SMILES: CC1C2C(=O)N(C)C12C
Rotational constants A, B, C (GHz): 1.97398, 1.61923, 1.38568
Dipole moment mu (Debye): 3.9033
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1106.7136
Zero-point vibrational energy (Hartree): 0.169314
Internal energy at 0 K (Hartree): -403.154245
Internal energy at 298.15 K (Hartree): -403.144683
Enthalpy at 298.15 K (Hartree): -403.143739
Free energy at 298.15 K (Hartree): -403.188137
Heat capacity at 298.15 K (cal/mol K): 35.209
Atomization energy at 0 K (kcal/mol): -1929.8399235821
Atomization energy at 298.15 K (kcal/mol): -1941.615129967
Atomization enthalpy at 298.15 K (kcal/mol): -1952.87703399
Atomization free energy at 298.15 K (kcal/mol): -1794.858972628