Molecule SMILES: O=CC12CN3CC1C23
Rotational constants A, B, C (GHz): 5.12231, 1.77552, 1.56066
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 813.0369
Zero-point vibrational energy (Hartree): 0.119501
Internal energy at 0 K (Hartree): -362.589804
Internal energy at 298.15 K (Hartree): -362.583392
Enthalpy at 298.15 K (Hartree): -362.582448
Free energy at 298.15 K (Hartree): -362.620467
Heat capacity at 298.15 K (cal/mol K): 24.428
Atomization energy at 0 K (kcal/mol): -1480.1814068891
Atomization energy at 298.15 K (kcal/mol): -1489.489875395
Atomization enthalpy at 298.15 K (kcal/mol): -1497.787426902
Atomization free energy at 298.15 K (kcal/mol): -1379.043271323