Molecule SMILES: O=C1NC2=CCC3C1C23
Rotational constants A, B, C (GHz): 3.39936, 1.67035, 1.44412
Dipole moment mu (Debye): 3.0817
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 916.9091
Zero-point vibrational energy (Hartree): 0.127089
Internal energy at 0 K (Hartree): -400.723245
Internal energy at 298.15 K (Hartree): -400.716892
Enthalpy at 298.15 K (Hartree): -400.715948
Free energy at 298.15 K (Hartree): -400.7538
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1660.06878441
Atomization energy at 298.15 K (kcal/mol): -1670.3034562
Atomization enthalpy at 298.15 K (kcal/mol): -1679.193376203
Atomization free energy at 298.15 K (kcal/mol): -1549.735759467