Molecule SMILES: OCC12CN1C(C2)C=O
Rotational constants A, B, C (GHz): 3.18597, 1.06394, 0.9187
Dipole moment mu (Debye): 3.4676
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1285.5798
Zero-point vibrational energy (Hartree): 0.14622
Internal energy at 0 K (Hartree): -439.036967
Internal energy at 298.15 K (Hartree): -439.028133
Enthalpy at 298.15 K (Hartree): -439.027189
Free energy at 298.15 K (Hartree): -439.071312
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -1719.913690231
Atomization energy at 298.15 K (kcal/mol): -1730.367990171
Atomization enthalpy at 298.15 K (kcal/mol): -1740.443902184
Atomization free energy at 298.15 K (kcal/mol): -1598.331938954