Molecule SMILES: COC(=O)C(N)CC#C
Rotational constants A, B, C (GHz): 3.28586, 0.88332, 0.74552
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1518.9468
Zero-point vibrational energy (Hartree): 0.144832
Internal energy at 0 K (Hartree): -439.07449
Internal energy at 298.15 K (Hartree): -439.063864
Enthalpy at 298.15 K (Hartree): -439.06292
Free energy at 298.15 K (Hartree): -439.111182
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1743.4597104381
Atomization energy at 298.15 K (kcal/mol): -1752.78951425
Atomization enthalpy at 298.15 K (kcal/mol): -1762.865426263
Atomization free energy at 298.15 K (kcal/mol): -1623.350722784