Molecule SMILES: CC1OCCN=CO1
Rotational constants A, B, C (GHz): 3.53821, 1.9649, 1.34181
Dipole moment mu (Debye): 1.6312
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 916.1128
Zero-point vibrational energy (Hartree): 0.143111
Internal energy at 0 K (Hartree): -401.007644
Internal energy at 298.15 K (Hartree): -401.000186
Enthalpy at 298.15 K (Hartree): -400.999241
Free energy at 298.15 K (Hartree): -401.039431
Heat capacity at 298.15 K (cal/mol K): 27.815
Atomization energy at 0 K (kcal/mol): -1605.3612947721
Atomization energy at 298.15 K (kcal/mol): -1615.789866843
Atomization enthalpy at 298.15 K (kcal/mol): -1625.272782851
Atomization free energy at 298.15 K (kcal/mol): -1491.301493878