Molecule SMILES: OC1C2OCCC12C#C
Rotational constants A, B, C (GHz): 2.66647, 1.47137, 1.20826
Dipole moment mu (Debye): 1.4318
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1066.6035
Zero-point vibrational energy (Hartree): 0.135593
Internal energy at 0 K (Hartree): -421.772179
Internal energy at 298.15 K (Hartree): -421.764118
Enthalpy at 298.15 K (Hartree): -421.763174
Free energy at 298.15 K (Hartree): -421.804521
Heat capacity at 298.15 K (cal/mol K): 31.54
Atomization energy at 0 K (kcal/mol): -1702.7036283971
Atomization energy at 298.15 K (kcal/mol): -1712.755067559
Atomization enthalpy at 298.15 K (kcal/mol): -1722.237983567
Atomization free energy at 298.15 K (kcal/mol): -1586.8585643981