Molecule SMILES: C1CN=C(OC1)CO
Rotational constants A, B, C (GHz): 4.38174, 1.5103, 1.17666
Dipole moment mu (Debye): 4.0515
Isotropic polarizability alpha (Bohr^3): 65.92
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1009.2899
Zero-point vibrational energy (Hartree): 0.14384
Internal energy at 0 K (Hartree): -401.016873
Internal energy at 298.15 K (Hartree): -401.009333
Enthalpy at 298.15 K (Hartree): -401.008389
Free energy at 298.15 K (Hartree): -401.048889
Heat capacity at 298.15 K (cal/mol K): 27.902
Atomization energy at 0 K (kcal/mol): -1611.152575333
Atomization energy at 298.15 K (kcal/mol): -1621.5296916661
Atomization enthalpy at 298.15 K (kcal/mol): -1631.013235183
Atomization free energy at 298.15 K (kcal/mol): -1497.236474