Molecule SMILES: CC12NC1CC21CCO1
Rotational constants A, B, C (GHz): 2.79171, 1.52356, 1.30331
Dipole moment mu (Debye): 0.8774
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1069.9071
Zero-point vibrational energy (Hartree): 0.17089
Internal energy at 0 K (Hartree): -403.091429
Internal energy at 298.15 K (Hartree): -403.083025
Enthalpy at 298.15 K (Hartree): -403.082081
Free energy at 298.15 K (Hartree): -403.124434
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1890.422318238
Atomization energy at 298.15 K (kcal/mol): -1902.9241800451
Atomization enthalpy at 298.15 K (kcal/mol): -1914.186084068
Atomization free energy at 298.15 K (kcal/mol): -1754.884766801