Molecule SMILES: CN=C1OC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.79859, 1.55409, 1.19038
Dipole moment mu (Debye): 1.7214
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1079.8535
Zero-point vibrational energy (Hartree): 0.148124
Internal energy at 0 K (Hartree): -439.076101
Internal energy at 298.15 K (Hartree): -439.068047
Enthalpy at 298.15 K (Hartree): -439.067102
Free energy at 298.15 K (Hartree): -439.108822
Heat capacity at 298.15 K (cal/mol K): 31.043
Atomization energy at 0 K (kcal/mol): -1744.470627437
Atomization energy at 298.15 K (kcal/mol): -1755.414384397
Atomization enthalpy at 298.15 K (kcal/mol): -1765.489668901
Atomization free energy at 298.15 K (kcal/mol): -1621.869801544