Molecule SMILES: O=CN1C2CC1C=CC2
Rotational constants A, B, C (GHz): 2.69356, 1.57262, 1.49334
Dipole moment mu (Debye): 4.0468
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 983.3602
Zero-point vibrational energy (Hartree): 0.150043
Internal energy at 0 K (Hartree): -401.958854
Internal energy at 298.15 K (Hartree): -401.951641
Enthalpy at 298.15 K (Hartree): -401.950697
Free energy at 298.15 K (Hartree): -401.990591
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1807.572932477
Atomization energy at 298.15 K (kcal/mol): -1819.045052015
Atomization enthalpy at 298.15 K (kcal/mol): -1829.120964028
Atomization free energy at 298.15 K (kcal/mol): -1684.6106614