Molecule SMILES: O=CC1CC(CC#C)O1
Rotational constants A, B, C (GHz): 3.75974, 0.85547, 0.82801
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1419.6881
Zero-point vibrational energy (Hartree): 0.132836
Internal energy at 0 K (Hartree): -421.778296
Internal energy at 298.15 K (Hartree): -421.769089
Enthalpy at 298.15 K (Hartree): -421.768145
Free energy at 298.15 K (Hartree): -421.813911
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1706.5421009501
Atomization energy at 298.15 K (kcal/mol): -1715.874414798
Atomization enthalpy at 298.15 K (kcal/mol): -1725.357330806
Atomization free energy at 298.15 K (kcal/mol): -1592.750873908