Molecule SMILES: N=C1CC2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.25497, 1.65389, 1.39575
Dipole moment mu (Debye): 3.3818
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 963.2373
Zero-point vibrational energy (Hartree): 0.150768
Internal energy at 0 K (Hartree): -401.936862
Internal energy at 298.15 K (Hartree): -401.930069
Enthalpy at 298.15 K (Hartree): -401.929125
Free energy at 298.15 K (Hartree): -401.968111
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1793.7727545491
Atomization energy at 298.15 K (kcal/mol): -1805.5084278671
Atomization enthalpy at 298.15 K (kcal/mol): -1815.58433988
Atomization free energy at 298.15 K (kcal/mol): -1670.5042590801