Molecule SMILES: CC1OC1C1=CNC=C1
Rotational constants A, B, C (GHz): 3.73507, 1.06078, 1.02743
Dipole moment mu (Debye): 2.428
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1235.5617
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -401.968112
Internal energy at 298.15 K (Hartree): -401.959912
Enthalpy at 298.15 K (Hartree): -401.958967
Free energy at 298.15 K (Hartree): -402.001342
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1813.3824107991
Atomization energy at 298.15 K (kcal/mol): -1824.235178954
Atomization enthalpy at 298.15 K (kcal/mol): -1834.310463458
Atomization free energy at 298.15 K (kcal/mol): -1691.3570106591