Molecule SMILES: O=CC1CC2(CN2)C1
Rotational constants A, B, C (GHz): 6.95112, 1.05751, 1.02858
Dipole moment mu (Debye): 2.5992
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1140.8196
Zero-point vibrational energy (Hartree): 0.141824
Internal energy at 0 K (Hartree): -363.830894
Internal energy at 298.15 K (Hartree): -363.823252
Enthalpy at 298.15 K (Hartree): -363.822308
Free energy at 298.15 K (Hartree): -363.863454
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1631.1249317851
Atomization energy at 298.15 K (kcal/mol): -1641.438669709
Atomization enthalpy at 298.15 K (kcal/mol): -1650.922213226
Atomization free energy at 298.15 K (kcal/mol): -1517.80621902