Molecule SMILES: O=C1COCCC1C#C
Rotational constants A, B, C (GHz): 2.06162, 1.66984, 1.21657
Dipole moment mu (Debye): 2.6538
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1074.6502
Zero-point vibrational energy (Hartree): 0.135507
Internal energy at 0 K (Hartree): -421.807787
Internal energy at 298.15 K (Hartree): -421.79944
Enthalpy at 298.15 K (Hartree): -421.798496
Free energy at 298.15 K (Hartree): -421.840921
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1725.0479688691
Atomization energy at 298.15 K (kcal/mol): -1734.919940457
Atomization enthalpy at 298.15 K (kcal/mol): -1744.402856465
Atomization free energy at 298.15 K (kcal/mol): -1609.699891998