Molecule SMILES: CC#CCN=C(CO)N
Rotational constants A, B, C (GHz): 2.89161, 0.78466, 0.67538
Dipole moment mu (Debye): 2.6085
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1706.6112
Zero-point vibrational energy (Hartree): 0.157554
Internal energy at 0 K (Hartree): -419.181525
Internal energy at 298.15 K (Hartree): -419.170749
Enthalpy at 298.15 K (Hartree): -419.169805
Free energy at 298.15 K (Hartree): -419.218976
Heat capacity at 298.15 K (cal/mol K): 37.458
Atomization energy at 0 K (kcal/mol): -1798.3541977581
Atomization energy at 298.15 K (kcal/mol): -1808.4784279641
Atomization enthalpy at 298.15 K (kcal/mol): -1819.147335982
Atomization free energy at 298.15 K (kcal/mol): -1671.983925302