Molecule SMILES: CC1C(=N)OCCC1=O
Rotational constants A, B, C (GHz): 2.07108, 1.87884, 1.0809
Dipole moment mu (Debye): 3.4717
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1111.9772
Zero-point vibrational energy (Hartree): 0.147752
Internal energy at 0 K (Hartree): -439.127171
Internal energy at 298.15 K (Hartree): -439.118705
Enthalpy at 298.15 K (Hartree): -439.117761
Free energy at 298.15 K (Hartree): -439.160577
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1776.517512067
Atomization energy at 298.15 K (kcal/mol): -1787.202735319
Atomization enthalpy at 298.15 K (kcal/mol): -1797.278647332
Atomization free energy at 298.15 K (kcal/mol): -1654.346529839