Molecule SMILES: CN1CC2OCC1C2=O
Rotational constants A, B, C (GHz): 2.5832, 1.63669, 1.48605
Dipole moment mu (Debye): 2.8042
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 982.9301
Zero-point vibrational energy (Hartree): 0.148822
Internal energy at 0 K (Hartree): -439.075356
Internal energy at 298.15 K (Hartree): -439.067683
Enthalpy at 298.15 K (Hartree): -439.066738
Free energy at 298.15 K (Hartree): -439.107452
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1744.003133232
Atomization energy at 298.15 K (kcal/mol): -1755.185971121
Atomization enthalpy at 298.15 K (kcal/mol): -1765.261255625
Atomization free energy at 298.15 K (kcal/mol): -1621.010114214