Molecule SMILES: OCC1CNC=C1C=O
Rotational constants A, B, C (GHz): 2.42716, 1.48158, 0.95531
Dipole moment mu (Debye): 6.8335
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1191.7645
Zero-point vibrational energy (Hartree): 0.149262
Internal energy at 0 K (Hartree): -439.111651
Internal energy at 298.15 K (Hartree): -439.103325
Enthalpy at 298.15 K (Hartree): -439.102381
Free energy at 298.15 K (Hartree): -439.144713
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1766.778572387
Atomization energy at 298.15 K (kcal/mol): -1777.5516468991
Atomization enthalpy at 298.15 K (kcal/mol): -1787.627558912
Atomization free energy at 298.15 K (kcal/mol): -1644.3917270631