Molecule SMILES: O=C1C2CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 3.13792, 1.45216, 1.30806
Dipole moment mu (Debye): 1.8658
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1030.4942
Zero-point vibrational energy (Hartree): 0.149561
Internal energy at 0 K (Hartree): -401.918107
Internal energy at 298.15 K (Hartree): -401.910894
Enthalpy at 298.15 K (Hartree): -401.90995
Free energy at 298.15 K (Hartree): -401.949675
Heat capacity at 298.15 K (cal/mol K): 29.117
Atomization energy at 0 K (kcal/mol): -1782.0038232541
Atomization energy at 298.15 K (kcal/mol): -1793.475942792
Atomization enthalpy at 298.15 K (kcal/mol): -1803.551854805
Atomization free energy at 298.15 K (kcal/mol): -1658.935503156