Molecule SMILES: O=CC1C=CCOC=N1
Rotational constants A, B, C (GHz): 2.33405, 1.68973, 1.47622
Dipole moment mu (Debye): 3.0619
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 966.5434
Zero-point vibrational energy (Hartree): 0.124803
Internal energy at 0 K (Hartree): -437.882953
Internal energy at 298.15 K (Hartree): -437.875082
Enthalpy at 298.15 K (Hartree): -437.874138
Free energy at 298.15 K (Hartree): -437.915621
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1623.6111390191
Atomization energy at 298.15 K (kcal/mol): -1632.8926246381
Atomization enthalpy at 298.15 K (kcal/mol): -1641.782544641
Atomization free energy at 298.15 K (kcal/mol): -1514.3480169211