Molecule SMILES: N#CCCC1OCC=C1
Rotational constants A, B, C (GHz): 5.07856, 0.75, 0.70365
Dipole moment mu (Debye): 4.9989
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1573.5946
Zero-point vibrational energy (Hartree): 0.147916
Internal energy at 0 K (Hartree): -401.969651
Internal energy at 298.15 K (Hartree): -401.960981
Enthalpy at 298.15 K (Hartree): -401.960036
Free energy at 298.15 K (Hartree): -402.004156
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1814.34814715
Atomization energy at 298.15 K (kcal/mol): -1824.905986075
Atomization enthalpy at 298.15 K (kcal/mol): -1834.981270579
Atomization free energy at 298.15 K (kcal/mol): -1693.122820985