Molecule SMILES: OC1CN2CC2C1O
Rotational constants A, B, C (GHz): 2.95595, 2.30719, 1.74733
Dipole moment mu (Debye): 1.0991
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 799.2112
Zero-point vibrational energy (Hartree): 0.144023
Internal energy at 0 K (Hartree): -400.970556
Internal energy at 298.15 K (Hartree): -400.963475
Enthalpy at 298.15 K (Hartree): -400.962531
Free energy at 298.15 K (Hartree): -401.001484
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1582.08824098
Atomization energy at 298.15 K (kcal/mol): -1592.753383944
Atomization enthalpy at 298.15 K (kcal/mol): -1602.236927461
Atomization free energy at 298.15 K (kcal/mol): -1467.489409855