Molecule SMILES: CC1CC2C3C(O)C1N23
Rotational constants A, B, C (GHz): 2.39672, 1.89636, 1.45482
Dipole moment mu (Debye): 1.6744
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 989.2581
Zero-point vibrational energy (Hartree): 0.173215
Internal energy at 0 K (Hartree): -403.118533
Internal energy at 298.15 K (Hartree): -403.110807
Enthalpy at 298.15 K (Hartree): -403.109863
Free energy at 298.15 K (Hartree): -403.150233
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1907.4303221741
Atomization energy at 298.15 K (kcal/mol): -1920.3576350831
Atomization enthalpy at 298.15 K (kcal/mol): -1931.619539106
Atomization free energy at 298.15 K (kcal/mol): -1771.0738714921