Molecule SMILES: CC1C2C3C4N2C1C34C
Rotational constants A, B, C (GHz): 3.44433, 1.53523, 1.34147
Dipole moment mu (Debye): 1.8546
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1043.5012
Zero-point vibrational energy (Hartree): 0.171743
Internal energy at 0 K (Hartree): -365.930346
Internal energy at 298.15 K (Hartree): -365.922766
Enthalpy at 298.15 K (Hartree): -365.921822
Free energy at 298.15 K (Hartree): -365.961883
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1926.017138754
Atomization energy at 298.15 K (kcal/mol): -1939.0366954861
Atomization enthalpy at 298.15 K (kcal/mol): -1950.298599509
Atomization free energy at 298.15 K (kcal/mol): -1789.8144277771