Molecule SMILES: O=CC1C2CC1N2C
Rotational constants A, B, C (GHz): 6.13368, 1.36488, 1.3049
Dipole moment mu (Debye): 1.9256
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 969.4286
Zero-point vibrational energy (Hartree): 0.141375
Internal energy at 0 K (Hartree): -363.783023
Internal energy at 298.15 K (Hartree): -363.775616
Enthalpy at 298.15 K (Hartree): -363.774672
Free energy at 298.15 K (Hartree): -363.814706
Heat capacity at 298.15 K (cal/mol K): 27.814
Atomization energy at 0 K (kcal/mol): -1601.0854484461
Atomization energy at 298.15 K (kcal/mol): -1611.546650985
Atomization enthalpy at 298.15 K (kcal/mol): -1621.030194502
Atomization free energy at 298.15 K (kcal/mol): -1487.2164102881