Molecule SMILES: CC12NC1C1OC1C=C2
Rotational constants A, B, C (GHz): 3.20803, 1.61297, 1.27384
Dipole moment mu (Debye): 3.2693
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1016.3959
Zero-point vibrational energy (Hartree): 0.148884
Internal energy at 0 K (Hartree): -401.912992
Internal energy at 298.15 K (Hartree): -401.905613
Enthalpy at 298.15 K (Hartree): -401.904669
Free energy at 298.15 K (Hartree): -401.944395
Heat capacity at 298.15 K (cal/mol K): 29.855
Atomization energy at 0 K (kcal/mol): -1778.794114719
Atomization energy at 298.15 K (kcal/mol): -1790.1620677631
Atomization enthalpy at 298.15 K (kcal/mol): -1800.237979776
Atomization free energy at 298.15 K (kcal/mol): -1655.622255636