Molecule SMILES: N=COCC#CC1CO1
Rotational constants A, B, C (GHz): 3.95763, 0.62211, 0.56583
Dipole moment mu (Debye): 3.363
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1889.9193
Zero-point vibrational energy (Hartree): 0.122282
Internal energy at 0 K (Hartree): -437.813773
Internal energy at 298.15 K (Hartree): -437.804327
Enthalpy at 298.15 K (Hartree): -437.803383
Free energy at 298.15 K (Hartree): -437.850856
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1580.2000663991
Atomization energy at 298.15 K (kcal/mol): -1588.493225343
Atomization enthalpy at 298.15 K (kcal/mol): -1597.383145346
Atomization free energy at 298.15 K (kcal/mol): -1473.707396536