Molecule SMILES: CC(=N)OCCCC#C
Rotational constants A, B, C (GHz): 6.30061, 0.5249, 0.49043
Dipole moment mu (Debye): 1.6722
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 2184.3806
Zero-point vibrational energy (Hartree): 0.167988
Internal energy at 0 K (Hartree): -403.127905
Internal energy at 298.15 K (Hartree): -403.117233
Enthalpy at 298.15 K (Hartree): -403.116289
Free energy at 298.15 K (Hartree): -403.164896
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1913.311336522
Atomization energy at 298.15 K (kcal/mol): -1924.390007917
Atomization enthalpy at 298.15 K (kcal/mol): -1935.65191194
Atomization free energy at 298.15 K (kcal/mol): -1780.275035959