Molecule SMILES: CCC(N=COC)C#C
Rotational constants A, B, C (GHz): 2.144, 0.96494, 0.6963
Dipole moment mu (Debye): 2.5297
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1660.8707
Zero-point vibrational energy (Hartree): 0.167019
Internal energy at 0 K (Hartree): -403.108995
Internal energy at 298.15 K (Hartree): -403.097946
Enthalpy at 298.15 K (Hartree): -403.097002
Free energy at 298.15 K (Hartree): -403.146269
Heat capacity at 298.15 K (cal/mol K): 38.084
Atomization energy at 0 K (kcal/mol): -1901.445141332
Atomization energy at 298.15 K (kcal/mol): -1912.287241834
Atomization enthalpy at 298.15 K (kcal/mol): -1923.549145857
Atomization free energy at 298.15 K (kcal/mol): -1768.586425816