Molecule SMILES: COC=NC(C)CC#C
Rotational constants A, B, C (GHz): 1.85524, 1.12314, 0.7496
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1557.4922
Zero-point vibrational energy (Hartree): 0.166984
Internal energy at 0 K (Hartree): -403.107938
Internal energy at 298.15 K (Hartree): -403.097019
Enthalpy at 298.15 K (Hartree): -403.096075
Free energy at 298.15 K (Hartree): -403.144821
Heat capacity at 298.15 K (cal/mol K): 38.108
Atomization energy at 0 K (kcal/mol): -1900.781864319
Atomization energy at 298.15 K (kcal/mol): -1911.705540991
Atomization enthalpy at 298.15 K (kcal/mol): -1922.967445014
Atomization free energy at 298.15 K (kcal/mol): -1767.677792784