Molecule SMILES: CC1(CN=C(O1)CO)C
Rotational constants A, B, C (GHz): 3.60391, 1.00414, 0.95764
Dipole moment mu (Debye): 3.5389
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1335.1705
Zero-point vibrational energy (Hartree): 0.169638
Internal energy at 0 K (Hartree): -440.316187
Internal energy at 298.15 K (Hartree): -440.306581
Enthalpy at 298.15 K (Hartree): -440.305637
Free energy at 298.15 K (Hartree): -440.351013
Heat capacity at 298.15 K (cal/mol K): 35.268
Atomization energy at 0 K (kcal/mol): -1894.7841332971
Atomization energy at 298.15 K (kcal/mol): -1906.5311017771
Atomization enthalpy at 298.15 K (kcal/mol): -1917.7930058
Atomization free energy at 298.15 K (kcal/mol): -1760.1332520771