Molecule SMILES: CN=COCC(C)CO
Rotational constants A, B, C (GHz): 6.23876, 0.52383, 0.50159
Dipole moment mu (Debye): 3.9994
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2220.8171
Zero-point vibrational energy (Hartree): 0.190766
Internal energy at 0 K (Hartree): -441.475361
Internal energy at 298.15 K (Hartree): -441.46387
Enthalpy at 298.15 K (Hartree): -441.462926
Free energy at 298.15 K (Hartree): -441.513562
Heat capacity at 298.15 K (cal/mol K): 39.245
Atomization energy at 0 K (kcal/mol): -1994.3246309491
Atomization energy at 298.15 K (kcal/mol): -2006.665850452
Atomization enthalpy at 298.15 K (kcal/mol): -2019.113746485
Atomization free energy at 298.15 K (kcal/mol): -1848.420630832