Molecule SMILES: OC12C3CC1(C3)OC2=N
Rotational constants A, B, C (GHz): 3.04034, 1.75922, 1.45846
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 918.3975
Zero-point vibrational energy (Hartree): 0.12333
Internal energy at 0 K (Hartree): -437.749043
Internal energy at 298.15 K (Hartree): -437.741561
Enthalpy at 298.15 K (Hartree): -437.740617
Free energy at 298.15 K (Hartree): -437.780945
Heat capacity at 298.15 K (cal/mol K): 29.426
Atomization energy at 0 K (kcal/mol): -1539.581408829
Atomization energy at 298.15 K (kcal/mol): -1549.1069954491
Atomization enthalpy at 298.15 K (kcal/mol): -1557.996915452
Atomization free energy at 298.15 K (kcal/mol): -1429.8376148371