Molecule SMILES: O=CC12CN1CC21CC1
Rotational constants A, B, C (GHz): 2.76695, 1.46463, 1.15222
Dipole moment mu (Debye): 3.8193
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1098.9636
Zero-point vibrational energy (Hartree): 0.14683
Internal energy at 0 K (Hartree): -401.890865
Internal energy at 298.15 K (Hartree): -401.882763
Enthalpy at 298.15 K (Hartree): -401.881818
Free energy at 298.15 K (Hartree): -401.923575
Heat capacity at 298.15 K (cal/mol K): 30.917
Atomization energy at 0 K (kcal/mol): -1764.909223076
Atomization energy at 298.15 K (kcal/mol): -1775.8234871131
Atomization enthalpy at 298.15 K (kcal/mol): -1785.898771617
Atomization free energy at 298.15 K (kcal/mol): -1642.5575182561