Molecule SMILES: CCOC=NCC#CC
Rotational constants A, B, C (GHz): 2.28913, 0.74873, 0.59823
Dipole moment mu (Debye): 3.3653
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1912.8244
Zero-point vibrational energy (Hartree): 0.167622
Internal energy at 0 K (Hartree): -403.121886
Internal energy at 298.15 K (Hartree): -403.110734
Enthalpy at 298.15 K (Hartree): -403.10979
Free energy at 298.15 K (Hartree): -403.160592
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -1909.534359851
Atomization energy at 298.15 K (kcal/mol): -1920.311826926
Atomization enthalpy at 298.15 K (kcal/mol): -1931.573730949
Atomization free energy at 298.15 K (kcal/mol): -1777.574237223