Molecule SMILES: CN1C2CCC2=CC1=O
Rotational constants A, B, C (GHz): 3.14177, 1.50128, 1.08738
Dipole moment mu (Debye): 4.3707
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1108.949
Zero-point vibrational energy (Hartree): 0.149071
Internal energy at 0 K (Hartree): -401.969168
Internal energy at 298.15 K (Hartree): -401.961298
Enthalpy at 298.15 K (Hartree): -401.960354
Free energy at 298.15 K (Hartree): -402.001489
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1814.0450603031
Atomization energy at 298.15 K (kcal/mol): -1825.1049064281
Atomization enthalpy at 298.15 K (kcal/mol): -1835.180818441
Atomization free energy at 298.15 K (kcal/mol): -1691.449254482