Molecule SMILES: O=C1CC2CC(C2)CN1
Rotational constants A, B, C (GHz): 2.77507, 1.56268, 1.20599
Dipole moment mu (Debye): 3.8906
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1076.8707
Zero-point vibrational energy (Hartree): 0.174441
Internal energy at 0 K (Hartree): -403.181117
Internal energy at 298.15 K (Hartree): -403.173322
Enthalpy at 298.15 K (Hartree): -403.172377
Free energy at 298.15 K (Hartree): -403.213959
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1946.70234543
Atomization energy at 298.15 K (kcal/mol): -1959.586360218
Atomization enthalpy at 298.15 K (kcal/mol): -1970.847636732
Atomization free energy at 298.15 K (kcal/mol): -1811.062510026