Molecule SMILES: OCC1C2CN1CC2=O
Rotational constants A, B, C (GHz): 3.82168, 1.11937, 1.08507
Dipole moment mu (Debye): 1.612
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1156.8126
Zero-point vibrational energy (Hartree): 0.149527
Internal energy at 0 K (Hartree): -439.054236
Internal energy at 298.15 K (Hartree): -439.046666
Enthalpy at 298.15 K (Hartree): -439.045722
Free energy at 298.15 K (Hartree): -439.086503
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1730.750143152
Atomization energy at 298.15 K (kcal/mol): -1741.9976144681
Atomization enthalpy at 298.15 K (kcal/mol): -1752.073526481
Atomization free energy at 298.15 K (kcal/mol): -1607.8644281731