Molecule SMILES: OCC1CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.93984, 1.38303, 1.10268
Dipole moment mu (Debye): 2.5714
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1113.7246
Zero-point vibrational energy (Hartree): 0.148715
Internal energy at 0 K (Hartree): -439.076693
Internal energy at 298.15 K (Hartree): -439.068715
Enthalpy at 298.15 K (Hartree): -439.067771
Free energy at 298.15 K (Hartree): -439.109582
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1744.842112765
Atomization energy at 298.15 K (kcal/mol): -1755.833560409
Atomization enthalpy at 298.15 K (kcal/mol): -1765.909472422
Atomization free energy at 298.15 K (kcal/mol): -1622.346708384