Molecule SMILES: O=CN1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.71182, 1.2738, 1.04557
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1145.9922
Zero-point vibrational energy (Hartree): 0.149675
Internal energy at 0 K (Hartree): -401.974486
Internal energy at 298.15 K (Hartree): -401.96692
Enthalpy at 298.15 K (Hartree): -401.965976
Free energy at 298.15 K (Hartree): -402.006983
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1817.382153165
Atomization energy at 298.15 K (kcal/mol): -1828.6327620261
Atomization enthalpy at 298.15 K (kcal/mol): -1838.708674039
Atomization free energy at 298.15 K (kcal/mol): -1694.896788928