Molecule SMILES: C#CCOC1CN=CO1
Rotational constants A, B, C (GHz): 5.09305, 0.82528, 0.78534
Dipole moment mu (Debye): 2.0587
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1434.4897
Zero-point vibrational energy (Hartree): 0.1234
Internal energy at 0 K (Hartree): -437.852396
Internal energy at 298.15 K (Hartree): -437.843943
Enthalpy at 298.15 K (Hartree): -437.842999
Free energy at 298.15 K (Hartree): -437.886677
Heat capacity at 298.15 K (cal/mol K): 30.181
Atomization energy at 0 K (kcal/mol): -1604.4363465061
Atomization energy at 298.15 K (kcal/mol): -1613.3526218871
Atomization enthalpy at 298.15 K (kcal/mol): -1622.24254189
Atomization free energy at 298.15 K (kcal/mol): -1496.1853964251