Molecule SMILES: OC1CN2CC1C2C=O
Rotational constants A, B, C (GHz): 3.12156, 1.32249, 1.16266
Dipole moment mu (Debye): 3.4111
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1092.7278
Zero-point vibrational energy (Hartree): 0.148292
Internal energy at 0 K (Hartree): -439.044387
Internal energy at 298.15 K (Hartree): -439.036514
Enthalpy at 298.15 K (Hartree): -439.035569
Free energy at 298.15 K (Hartree): -439.077101
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1724.569807011
Atomization energy at 298.15 K (kcal/mol): -1735.6271431
Atomization enthalpy at 298.15 K (kcal/mol): -1745.702427604
Atomization free energy at 298.15 K (kcal/mol): -1601.964588555