Molecule SMILES: O=C1C2CC1C2CC#N
Rotational constants A, B, C (GHz): 3.28941, 1.10884, 0.99121
Dipole moment mu (Debye): 4.052
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1198.6316
Zero-point vibrational energy (Hartree): 0.124783
Internal energy at 0 K (Hartree): -400.729039
Internal energy at 298.15 K (Hartree): -400.721324
Enthalpy at 298.15 K (Hartree): -400.72038
Free energy at 298.15 K (Hartree): -400.762021
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1663.7045715561
Atomization energy at 298.15 K (kcal/mol): -1673.084576088
Atomization enthalpy at 298.15 K (kcal/mol): -1681.974496091
Atomization free energy at 298.15 K (kcal/mol): -1554.8945109561