Molecule SMILES: O=C1CC2(CC2)C2CN12
Rotational constants A, B, C (GHz): 3.195, 1.43402, 1.15075
Dipole moment mu (Debye): 4.0668
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1082.5725
Zero-point vibrational energy (Hartree): 0.148375
Internal energy at 0 K (Hartree): -401.942038
Internal energy at 298.15 K (Hartree): -401.934437
Enthalpy at 298.15 K (Hartree): -401.933493
Free energy at 298.15 K (Hartree): -401.974897
Heat capacity at 298.15 K (cal/mol K): 29.795
Atomization energy at 0 K (kcal/mol): -1797.0207411331
Atomization energy at 298.15 K (kcal/mol): -1808.249387179
Atomization enthalpy at 298.15 K (kcal/mol): -1818.325299192
Atomization free energy at 298.15 K (kcal/mol): -1674.762535154