Molecule SMILES: CN1CC1C1COC1=O
Rotational constants A, B, C (GHz): 3.27367, 1.08457, 0.89553
Dipole moment mu (Debye): 3.5445
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1298.2353
Zero-point vibrational energy (Hartree): 0.147304
Internal energy at 0 K (Hartree): -439.070672
Internal energy at 298.15 K (Hartree): -439.062089
Enthalpy at 298.15 K (Hartree): -439.061145
Free energy at 298.15 K (Hartree): -439.10481
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1741.063881076
Atomization energy at 298.15 K (kcal/mol): -1751.6756857751
Atomization enthalpy at 298.15 K (kcal/mol): -1761.751597788
Atomization free energy at 298.15 K (kcal/mol): -1619.352235436