Molecule SMILES: O=CN1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.66894, 1.13013, 1.02461
Dipole moment mu (Debye): 3.6844
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1197.1835
Zero-point vibrational energy (Hartree): 0.147904
Internal energy at 0 K (Hartree): -401.953946
Internal energy at 298.15 K (Hartree): -401.945886
Enthalpy at 298.15 K (Hartree): -401.944942
Free energy at 298.15 K (Hartree): -401.987162
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1804.493118305
Atomization energy at 298.15 K (kcal/mol): -1815.43373772
Atomization enthalpy at 298.15 K (kcal/mol): -1825.509649733
Atomization free energy at 298.15 K (kcal/mol): -1682.458933039