Molecule SMILES: C1CC1(CN2CC2)C=O
Rotational constants A, B, C (GHz): 3.10077, 1.03193, 0.92274
Dipole moment mu (Debye): 3.6252
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1344.6873
Zero-point vibrational energy (Hartree): 0.169628
Internal energy at 0 K (Hartree): -403.112733
Internal energy at 298.15 K (Hartree): -403.103588
Enthalpy at 298.15 K (Hartree): -403.102644
Free energy at 298.15 K (Hartree): -403.147291
Heat capacity at 298.15 K (cal/mol K): 33.614
Atomization energy at 0 K (kcal/mol): -1903.790769974
Atomization energy at 298.15 K (kcal/mol): -1915.8276476121
Atomization enthalpy at 298.15 K (kcal/mol): -1927.089551635
Atomization free energy at 298.15 K (kcal/mol): -1769.2277400141