Molecule SMILES: N=COCCCC#N
Rotational constants A, B, C (GHz): 13.31497, 0.61019, 0.58987
Dipole moment mu (Debye): 5.2614
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1756.9249
Zero-point vibrational energy (Hartree): 0.129517
Internal energy at 0 K (Hartree): -379.932161
Internal energy at 298.15 K (Hartree): -379.923029
Enthalpy at 298.15 K (Hartree): -379.922085
Free energy at 298.15 K (Hartree): -379.968247
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1546.066714344
Atomization energy at 298.15 K (kcal/mol): -1554.556283605
Atomization enthalpy at 298.15 K (kcal/mol): -1563.446831117
Atomization free energy at 298.15 K (kcal/mol): -1441.33797228