Molecule SMILES: CN=C1OCC(C)C1O
Rotational constants A, B, C (GHz): 2.46078, 1.38613, 1.07647
Dipole moment mu (Debye): 2.1558
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1210.0422
Zero-point vibrational energy (Hartree): 0.170725
Internal energy at 0 K (Hartree): -440.306059
Internal energy at 298.15 K (Hartree): -440.296622
Enthalpy at 298.15 K (Hartree): -440.295677
Free energy at 298.15 K (Hartree): -440.340406
Heat capacity at 298.15 K (cal/mol K): 34.523
Atomization energy at 0 K (kcal/mol): -1888.428722145
Atomization energy at 298.15 K (kcal/mol): -1900.281739646
Atomization enthalpy at 298.15 K (kcal/mol): -1911.54301616
Atomization free energy at 298.15 K (kcal/mol): -1753.477264114