Molecule SMILES: O=CC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 4.0328, 1.49567, 1.38029
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 939.971
Zero-point vibrational energy (Hartree): 0.125171
Internal energy at 0 K (Hartree): -400.661855
Internal energy at 298.15 K (Hartree): -400.655269
Enthalpy at 298.15 K (Hartree): -400.654325
Free energy at 298.15 K (Hartree): -400.692943
Heat capacity at 298.15 K (cal/mol K): 26.076
Atomization energy at 0 K (kcal/mol): -1621.5460069001
Atomization energy at 298.15 K (kcal/mol): -1631.634469093
Atomization enthalpy at 298.15 K (kcal/mol): -1640.524389096
Atomization free energy at 298.15 K (kcal/mol): -1511.5474442541