Molecule SMILES: O=C(C#C)C1CCCO1
Rotational constants A, B, C (GHz): 3.43398, 1.14344, 0.9701
Dipole moment mu (Debye): 3.4927
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1223.9153
Zero-point vibrational energy (Hartree): 0.135136
Internal energy at 0 K (Hartree): -421.805991
Internal energy at 298.15 K (Hartree): -421.797263
Enthalpy at 298.15 K (Hartree): -421.796318
Free energy at 298.15 K (Hartree): -421.840663
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1723.9209627051
Atomization energy at 298.15 K (kcal/mol): -1733.5538533641
Atomization enthalpy at 298.15 K (kcal/mol): -1743.036141863
Atomization free energy at 298.15 K (kcal/mol): -1609.537994676