Molecule SMILES: CC1(C)CC(O1)C#C
Rotational constants A, B, C (GHz): 4.46339, 1.35033, 1.24976
Dipole moment mu (Debye): 1.7497
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1040.3887
Zero-point vibrational energy (Hartree): 0.150943
Internal energy at 0 K (Hartree): -347.763395
Internal energy at 298.15 K (Hartree): -347.75469
Enthalpy at 298.15 K (Hartree): -347.753745
Free energy at 298.15 K (Hartree): -347.796637
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1737.3728731381
Atomization energy at 298.15 K (kcal/mol): -1747.908749248
Atomization enthalpy at 298.15 K (kcal/mol): -1757.984661261
Atomization free energy at 298.15 K (kcal/mol): -1618.104747544