Molecule SMILES: CCOC(=N)CCC#C
Rotational constants A, B, C (GHz): 5.08676, 0.59973, 0.54368
Dipole moment mu (Debye): 0.6701
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 2018.7588
Zero-point vibrational energy (Hartree): 0.168257
Internal energy at 0 K (Hartree): -403.130602
Internal energy at 298.15 K (Hartree): -403.120007
Enthalpy at 298.15 K (Hartree): -403.119063
Free energy at 298.15 K (Hartree): -403.167482
Heat capacity at 298.15 K (cal/mol K): 37.26
Atomization energy at 0 K (kcal/mol): -1915.003728295
Atomization energy at 298.15 K (kcal/mol): -1926.130717883
Atomization enthalpy at 298.15 K (kcal/mol): -1937.392621906
Atomization free energy at 298.15 K (kcal/mol): -1781.897774233