Molecule SMILES: O=C1CC2CC2C11CN1
Rotational constants A, B, C (GHz): 2.55176, 1.81207, 1.24786
Dipole moment mu (Debye): 2.2237
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1019.8127
Zero-point vibrational energy (Hartree): 0.149282
Internal energy at 0 K (Hartree): -401.944014
Internal energy at 298.15 K (Hartree): -401.936555
Enthalpy at 298.15 K (Hartree): -401.935611
Free energy at 298.15 K (Hartree): -401.976015
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1798.260698917
Atomization energy at 298.15 K (kcal/mol): -1809.578451241
Atomization enthalpy at 298.15 K (kcal/mol): -1819.654363254
Atomization free energy at 298.15 K (kcal/mol): -1675.464090216