Molecule SMILES: O=CNC1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.3822, 1.07795, 0.92297
Dipole moment mu (Debye): 3.2301
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1216.1403
Zero-point vibrational energy (Hartree): 0.125204
Internal energy at 0 K (Hartree): -437.899985
Internal energy at 298.15 K (Hartree): -437.892416
Enthalpy at 298.15 K (Hartree): -437.891471
Free energy at 298.15 K (Hartree): -437.932563
Heat capacity at 298.15 K (cal/mol K): 28.645
Atomization energy at 0 K (kcal/mol): -1634.2988723071
Atomization energy at 298.15 K (kcal/mol): -1643.769865644
Atomization enthalpy at 298.15 K (kcal/mol): -1652.659158138
Atomization free energy at 298.15 K (kcal/mol): -1524.979274399