Molecule SMILES: OC1(CC2OC12)C1CN1
Rotational constants A, B, C (GHz): 3.84248, 1.18802, 1.15561
Dipole moment mu (Debye): 1.84
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1114.6104
Zero-point vibrational energy (Hartree): 0.147672
Internal energy at 0 K (Hartree): -439.010649
Internal energy at 298.15 K (Hartree): -439.002742
Enthalpy at 298.15 K (Hartree): -439.001798
Free energy at 298.15 K (Hartree): -439.043164
Heat capacity at 298.15 K (cal/mol K): 30.945
Atomization energy at 0 K (kcal/mol): -1703.3989083691
Atomization energy at 298.15 K (kcal/mol): -1714.434909152
Atomization enthalpy at 298.15 K (kcal/mol): -1724.510821165
Atomization free energy at 298.15 K (kcal/mol): -1580.668815622