Molecule SMILES: CC1C2NC2C1CO
Rotational constants A, B, C (GHz): 3.24024, 1.75422, 1.38443
Dipole moment mu (Debye): 1.3861
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 953.3225
Zero-point vibrational energy (Hartree): 0.165757
Internal energy at 0 K (Hartree): -365.00949
Internal energy at 298.15 K (Hartree): -365.001308
Enthalpy at 298.15 K (Hartree): -365.000364
Free energy at 298.15 K (Hartree): -365.041814
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1742.8529092351
Atomization energy at 298.15 K (kcal/mol): -1754.604897787
Atomization enthalpy at 298.15 K (kcal/mol): -1765.274433314
Atomization free energy at 298.15 K (kcal/mol): -1616.015142574