Molecule SMILES: CN=C1CC(CO)O1
Rotational constants A, B, C (GHz): 4.60509, 1.19316, 1.01417
Dipole moment mu (Debye): 0.8615
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1160.0712
Zero-point vibrational energy (Hartree): 0.141311
Internal energy at 0 K (Hartree): -400.991004
Internal energy at 298.15 K (Hartree): -400.982448
Enthalpy at 298.15 K (Hartree): -400.981503
Free energy at 298.15 K (Hartree): -401.024814
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1594.919545012
Atomization energy at 298.15 K (kcal/mol): -1604.659112201
Atomization enthalpy at 298.15 K (kcal/mol): -1614.142028209
Atomization free energy at 298.15 K (kcal/mol): -1482.129194825