Molecule SMILES: OCC1CC(=O)C=CN1
Rotational constants A, B, C (GHz): 2.90477, 1.22185, 1.02219
Dipole moment mu (Debye): 4.5712
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1189.4415
Zero-point vibrational energy (Hartree): 0.149149
Internal energy at 0 K (Hartree): -439.117599
Internal energy at 298.15 K (Hartree): -439.109116
Enthalpy at 298.15 K (Hartree): -439.108172
Free energy at 298.15 K (Hartree): -439.150869
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1770.5109959191
Atomization energy at 298.15 K (kcal/mol): -1781.185551518
Atomization enthalpy at 298.15 K (kcal/mol): -1791.2614635311
Atomization free energy at 298.15 K (kcal/mol): -1648.254672467