Molecule SMILES: CCC#CC1NC1CO
Rotational constants A, B, C (GHz): 3.74714, 0.63551, 0.5762
Dipole moment mu (Debye): 2.1943
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1973.588
Zero-point vibrational energy (Hartree): 0.169909
Internal energy at 0 K (Hartree): -403.092486
Internal energy at 298.15 K (Hartree): -403.082163
Enthalpy at 298.15 K (Hartree): -403.081219
Free energy at 298.15 K (Hartree): -403.129729
Heat capacity at 298.15 K (cal/mol K): 36.277
Atomization energy at 0 K (kcal/mol): -1891.085595251
Atomization energy at 298.15 K (kcal/mol): -1902.383267287
Atomization enthalpy at 298.15 K (kcal/mol): -1913.64517131
Atomization free energy at 298.15 K (kcal/mol): -1758.2074269561