Molecule SMILES: C1C=CC2C3OC3CN12
Rotational constants A, B, C (GHz): 3.14607, 1.81172, 1.4773
Dipole moment mu (Debye): 0.8794
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 925.1991
Zero-point vibrational energy (Hartree): 0.150426
Internal energy at 0 K (Hartree): -401.931975
Internal energy at 298.15 K (Hartree): -401.925274
Enthalpy at 298.15 K (Hartree): -401.92433
Free energy at 298.15 K (Hartree): -401.963089
Heat capacity at 298.15 K (cal/mol K): 27.164
Atomization energy at 0 K (kcal/mol): -1790.7061180661
Atomization energy at 298.15 K (kcal/mol): -1802.4995222121
Atomization enthalpy at 298.15 K (kcal/mol): -1812.575434225
Atomization free energy at 298.15 K (kcal/mol): -1667.3529088821