Molecule SMILES: COC=NCC(C)C#C
Rotational constants A, B, C (GHz): 4.51521, 0.60105, 0.55372
Dipole moment mu (Debye): 3.0172
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 2006.9799
Zero-point vibrational energy (Hartree): 0.167148
Internal energy at 0 K (Hartree): -403.109972
Internal energy at 298.15 K (Hartree): -403.098982
Enthalpy at 298.15 K (Hartree): -403.098037
Free energy at 298.15 K (Hartree): -403.147433
Heat capacity at 298.15 K (cal/mol K): 37.887
Atomization energy at 0 K (kcal/mol): -1902.0582176251
Atomization energy at 298.15 K (kcal/mol): -1912.937341158
Atomization enthalpy at 298.15 K (kcal/mol): -1924.198617672
Atomization free energy at 298.15 K (kcal/mol): -1769.316846292