Molecule SMILES: CN=C(C)OCC1CO1
Rotational constants A, B, C (GHz): 4.14403, 0.72327, 0.64675
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1766.042
Zero-point vibrational energy (Hartree): 0.167783
Internal energy at 0 K (Hartree): -440.264167
Internal energy at 298.15 K (Hartree): -440.253634
Enthalpy at 298.15 K (Hartree): -440.252689
Free energy at 298.15 K (Hartree): -440.301825
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -1862.141115117
Atomization energy at 298.15 K (kcal/mol): -1873.306382754
Atomization enthalpy at 298.15 K (kcal/mol): -1884.567659268
Atomization free energy at 298.15 K (kcal/mol): -1729.267339385