Molecule SMILES: O=CC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 2.94906, 1.30209, 1.221
Dipole moment mu (Debye): 4.1818
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1096.431
Zero-point vibrational energy (Hartree): 0.147601
Internal energy at 0 K (Hartree): -439.061221
Internal energy at 298.15 K (Hartree): -439.052999
Enthalpy at 298.15 K (Hartree): -439.052055
Free energy at 298.15 K (Hartree): -439.094949
Heat capacity at 298.15 K (cal/mol K): 30.432
Atomization energy at 0 K (kcal/mol): -1735.1332935171
Atomization energy at 298.15 K (kcal/mol): -1745.971628965
Atomization enthalpy at 298.15 K (kcal/mol): -1756.047540978
Atomization free energy at 298.15 K (kcal/mol): -1613.164369187