Molecule SMILES: O=CC1(CN2CC2)CN1
Rotational constants A, B, C (GHz): 3.07132, 1.08376, 0.96987
Dipole moment mu (Debye): 2.591
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1285.4043
Zero-point vibrational energy (Hartree): 0.158823
Internal energy at 0 K (Hartree): -419.155464
Internal energy at 298.15 K (Hartree): -419.146599
Enthalpy at 298.15 K (Hartree): -419.145655
Free energy at 298.15 K (Hartree): -419.18968
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1782.000685709
Atomization energy at 298.15 K (kcal/mol): -1793.3240856141
Atomization enthalpy at 298.15 K (kcal/mol): -1803.992993632
Atomization free energy at 298.15 K (kcal/mol): -1653.600421638