Molecule SMILES: OCC1N2CC2CC1=O
Rotational constants A, B, C (GHz): 2.38393, 1.76412, 1.27248
Dipole moment mu (Debye): 1.7617
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1022.7615
Zero-point vibrational energy (Hartree): 0.148347
Internal energy at 0 K (Hartree): -439.078015
Internal energy at 298.15 K (Hartree): -439.07002
Enthalpy at 298.15 K (Hartree): -439.069076
Free energy at 298.15 K (Hartree): -439.110711
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1745.671679663
Atomization energy at 298.15 K (kcal/mol): -1756.652459654
Atomization enthalpy at 298.15 K (kcal/mol): -1766.728371667
Atomization free energy at 298.15 K (kcal/mol): -1623.055166045