Molecule SMILES: OC1C=CCC1OC=N
Rotational constants A, B, C (GHz): 3.04828, 1.22966, 0.98836
Dipole moment mu (Debye): 2.8851
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1211.3885
Zero-point vibrational energy (Hartree): 0.147974
Internal energy at 0 K (Hartree): -439.087466
Internal energy at 298.15 K (Hartree): -439.078946
Enthalpy at 298.15 K (Hartree): -439.078001
Free energy at 298.15 K (Hartree): -439.121288
Heat capacity at 298.15 K (cal/mol K): 31.676
Atomization energy at 0 K (kcal/mol): -1751.6022672221
Atomization energy at 298.15 K (kcal/mol): -1762.253604988
Atomization enthalpy at 298.15 K (kcal/mol): -1772.328889492
Atomization free energy at 298.15 K (kcal/mol): -1629.692328738