Molecule SMILES: CN=C(C)OCC(C)O
Rotational constants A, B, C (GHz): 3.33993, 0.73895, 0.64424
Dipole moment mu (Debye): 2.0505
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1811.1338
Zero-point vibrational energy (Hartree): 0.190231
Internal energy at 0 K (Hartree): -441.493098
Internal energy at 298.15 K (Hartree): -441.481459
Enthalpy at 298.15 K (Hartree): -441.480514
Free energy at 298.15 K (Hartree): -441.531329
Heat capacity at 298.15 K (cal/mol K): 40.115
Atomization energy at 0 K (kcal/mol): -2005.454758082
Atomization energy at 298.15 K (kcal/mol): -2017.703106253
Atomization enthalpy at 298.15 K (kcal/mol): -2030.150374777
Atomization free energy at 298.15 K (kcal/mol): -1859.569583235