Molecule SMILES: CC1OCCN=C(C)O1
Rotational constants A, B, C (GHz): 2.18091, 1.66544, 0.99995
Dipole moment mu (Debye): 1.2172
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1218.2807
Zero-point vibrational energy (Hartree): 0.170514
Internal energy at 0 K (Hartree): -440.306703
Internal energy at 298.15 K (Hartree): -440.297663
Enthalpy at 298.15 K (Hartree): -440.296718
Free energy at 298.15 K (Hartree): -440.340402
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1888.8328379411
Atomization energy at 298.15 K (kcal/mol): -1900.9349765151
Atomization enthalpy at 298.15 K (kcal/mol): -1912.196253029
Atomization free energy at 298.15 K (kcal/mol): -1753.474754078