Molecule SMILES: O=CC12NC1C1CC21
Rotational constants A, B, C (GHz): 5.49959, 1.64368, 1.5078
Dipole moment mu (Debye): 2.8161
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 840.5454
Zero-point vibrational energy (Hartree): 0.118937
Internal energy at 0 K (Hartree): -362.586347
Internal energy at 298.15 K (Hartree): -362.579824
Enthalpy at 298.15 K (Hartree): -362.57888
Free energy at 298.15 K (Hartree): -362.616821
Heat capacity at 298.15 K (cal/mol K): 25.537
Atomization energy at 0 K (kcal/mol): -1478.012108276
Atomization energy at 298.15 K (kcal/mol): -1487.250923283
Atomization enthalpy at 298.15 K (kcal/mol): -1495.54847479
Atomization free energy at 298.15 K (kcal/mol): -1376.755373509