Molecule SMILES: N#CCCC1COCO1
Rotational constants A, B, C (GHz): 5.42728, 0.7083, 0.66646
Dipole moment mu (Debye): 3.3866
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1625.5533
Zero-point vibrational energy (Hartree): 0.148326
Internal energy at 0 K (Hartree): -439.100033
Internal energy at 298.15 K (Hartree): -439.091214
Enthalpy at 298.15 K (Hartree): -439.09027
Free energy at 298.15 K (Hartree): -439.135096
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1759.488172825
Atomization energy at 298.15 K (kcal/mol): -1769.9518854
Atomization enthalpy at 298.15 K (kcal/mol): -1780.027797413
Atomization free energy at 298.15 K (kcal/mol): -1638.35697301