Molecule SMILES: OCC1CC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.2577, 1.49612, 1.05141
Dipole moment mu (Debye): 3.4919
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1158.0203
Zero-point vibrational energy (Hartree): 0.149272
Internal energy at 0 K (Hartree): -439.127078
Internal energy at 298.15 K (Hartree): -439.118586
Enthalpy at 298.15 K (Hartree): -439.117642
Free energy at 298.15 K (Hartree): -439.160507
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1776.4591537301
Atomization energy at 298.15 K (kcal/mol): -1787.1280617481
Atomization enthalpy at 298.15 K (kcal/mol): -1797.203973761
Atomization free energy at 298.15 K (kcal/mol): -1654.302604209