Molecule SMILES: CN=C1C2(COC2)CO1
Rotational constants A, B, C (GHz): 3.08912, 1.19082, 0.99469
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1236.0573
Zero-point vibrational energy (Hartree): 0.147153
Internal energy at 0 K (Hartree): -439.049919
Internal energy at 298.15 K (Hartree): -439.041115
Enthalpy at 298.15 K (Hartree): -439.040171
Free energy at 298.15 K (Hartree): -439.084341
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1728.041186799
Atomization energy at 298.15 K (kcal/mol): -1738.514312009
Atomization enthalpy at 298.15 K (kcal/mol): -1748.590224022
Atomization free energy at 298.15 K (kcal/mol): -1606.507753715