Molecule SMILES: CN(CC1CC1O)C=O
Rotational constants A, B, C (GHz): 3.2524, 0.84875, 0.78902
Dipole moment mu (Debye): 4.2401
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1507.6967
Zero-point vibrational energy (Hartree): 0.169707
Internal energy at 0 K (Hartree): -440.285748
Internal energy at 298.15 K (Hartree): -440.275788
Enthalpy at 298.15 K (Hartree): -440.274843
Free energy at 298.15 K (Hartree): -440.321774
Heat capacity at 298.15 K (cal/mol K): 35.505
Atomization energy at 0 K (kcal/mol): -1875.6833868461
Atomization energy at 298.15 K (kcal/mol): -1887.20821714
Atomization enthalpy at 298.15 K (kcal/mol): -1898.469493654
Atomization free energy at 298.15 K (kcal/mol): -1741.785516426