Molecule SMILES: O=CC12CCC3C1CN23
Rotational constants A, B, C (GHz): 3.04754, 1.7167, 1.3134
Dipole moment mu (Debye): 2.4702
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 982.4277
Zero-point vibrational energy (Hartree): 0.149051
Internal energy at 0 K (Hartree): -401.893137
Internal energy at 298.15 K (Hartree): -401.885915
Enthalpy at 298.15 K (Hartree): -401.884971
Free energy at 298.15 K (Hartree): -401.925037
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1766.3349235241
Atomization energy at 298.15 K (kcal/mol): -1777.8013954811
Atomization enthalpy at 298.15 K (kcal/mol): -1787.877307494
Atomization free energy at 298.15 K (kcal/mol): -1643.4749364141