Molecule SMILES: O=CC12CN1CC=CC2
Rotational constants A, B, C (GHz): 3.09786, 1.40381, 1.13777
Dipole moment mu (Debye): 3.0038
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1095.3607
Zero-point vibrational energy (Hartree): 0.148246
Internal energy at 0 K (Hartree): -401.943111
Internal energy at 298.15 K (Hartree): -401.935273
Enthalpy at 298.15 K (Hartree): -401.934329
Free energy at 298.15 K (Hartree): -401.975548
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1797.69405829
Atomization energy at 298.15 K (kcal/mol): -1808.7739847031
Atomization enthalpy at 298.15 K (kcal/mol): -1818.849896716
Atomization free energy at 298.15 K (kcal/mol): -1675.1710435131