Molecule SMILES: C1C2OC1C1=NON=C21
Rotational constants A, B, C (GHz): 4.28142, 1.63158, 1.42109
Dipole moment mu (Debye): 4.3637
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 862.979
Zero-point vibrational energy (Hartree): 0.091331
Internal energy at 0 K (Hartree): -452.636446
Internal energy at 298.15 K (Hartree): -452.630801
Enthalpy at 298.15 K (Hartree): -452.629857
Free energy at 298.15 K (Hartree): -452.666417
Heat capacity at 298.15 K (cal/mol K): 22.916
Atomization energy at 0 K (kcal/mol): -1320.664226526
Atomization energy at 298.15 K (kcal/mol): -1328.676261438
Atomization enthalpy at 298.15 K (kcal/mol): -1335.787193426
Atomization free energy at 298.15 K (kcal/mol): -1229.4570483941