Molecule SMILES: O=C1C2CC3C4C2C1N34
Rotational constants A, B, C (GHz): 3.36506, 1.85862, 1.634
Dipole moment mu (Debye): 3.5255
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 847.8079
Zero-point vibrational energy (Hartree): 0.12693
Internal energy at 0 K (Hartree): -400.703978
Internal energy at 298.15 K (Hartree): -400.697958
Enthalpy at 298.15 K (Hartree): -400.697014
Free energy at 298.15 K (Hartree): -400.734254
Heat capacity at 298.15 K (cal/mol K): 25.064
Atomization energy at 0 K (kcal/mol): -1647.9785685071
Atomization energy at 298.15 K (kcal/mol): -1658.4222007941
Atomization enthalpy at 298.15 K (kcal/mol): -1667.312120797
Atomization free energy at 298.15 K (kcal/mol): -1537.470468553