Molecule SMILES: OC1CN2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.54544, 1.61938, 1.21645
Dipole moment mu (Debye): 3.1274
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1043.1357
Zero-point vibrational energy (Hartree): 0.148323
Internal energy at 0 K (Hartree): -439.048523
Internal energy at 298.15 K (Hartree): -439.040527
Enthalpy at 298.15 K (Hartree): -439.039583
Free energy at 298.15 K (Hartree): -439.081189
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1727.165184235
Atomization energy at 298.15 K (kcal/mol): -1738.145336717
Atomization enthalpy at 298.15 K (kcal/mol): -1748.22124873
Atomization free energy at 298.15 K (kcal/mol): -1604.529845347