Molecule SMILES: CC1OC2CCN=C2O1
Rotational constants A, B, C (GHz): 4.00249, 1.31892, 1.08881
Dipole moment mu (Debye): 2.5326
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1128.6025
Zero-point vibrational energy (Hartree): 0.149425
Internal energy at 0 K (Hartree): -439.106297
Internal energy at 298.15 K (Hartree): -439.098777
Enthalpy at 298.15 K (Hartree): -439.097833
Free energy at 298.15 K (Hartree): -439.138319
Heat capacity at 298.15 K (cal/mol K): 29.154
Atomization energy at 0 K (kcal/mol): -1763.4188892011
Atomization energy at 298.15 K (kcal/mol): -1774.6977359671
Atomization enthalpy at 298.15 K (kcal/mol): -1784.77364798
Atomization free energy at 298.15 K (kcal/mol): -1640.3794345171