Molecule SMILES: CC1C2CC(C2)N1C=O
Rotational constants A, B, C (GHz): 2.73864, 1.53217, 1.20024
Dipole moment mu (Debye): 4.1426
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1092.8282
Zero-point vibrational energy (Hartree): 0.172859
Internal energy at 0 K (Hartree): -403.162966
Internal energy at 298.15 K (Hartree): -403.155022
Enthalpy at 298.15 K (Hartree): -403.154078
Free energy at 298.15 K (Hartree): -403.195518
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1935.312429571
Atomization energy at 298.15 K (kcal/mol): -1948.102945518
Atomization enthalpy at 298.15 K (kcal/mol): -1959.364849541
Atomization free energy at 298.15 K (kcal/mol): -1799.4906165571