Molecule SMILES: CCOC=NCC#N
Rotational constants A, B, C (GHz): 3.97952, 0.99071, 0.85328
Dipole moment mu (Debye): 2.1769
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1336.7854
Zero-point vibrational energy (Hartree): 0.128963
Internal energy at 0 K (Hartree): -379.930248
Internal energy at 298.15 K (Hartree): -379.921271
Enthalpy at 298.15 K (Hartree): -379.920326
Free energy at 298.15 K (Hartree): -379.965074
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1544.866289627
Atomization energy at 298.15 K (kcal/mol): -1553.453122783
Atomization enthalpy at 298.15 K (kcal/mol): -1562.343042786
Atomization free energy at 298.15 K (kcal/mol): -1439.346886223