Molecule SMILES: CC1C(C#C)C1(O)CO
Rotational constants A, B, C (GHz): 2.27364, 1.29153, 1.03426
Dipole moment mu (Debye): 1.7145
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1237.9529
Zero-point vibrational energy (Hartree): 0.155962
Internal energy at 0 K (Hartree): -422.976777
Internal energy at 298.15 K (Hartree): -422.966654
Enthalpy at 298.15 K (Hartree): -422.96571
Free energy at 298.15 K (Hartree): -423.01147
Heat capacity at 298.15 K (cal/mol K): 37.549
Atomization energy at 0 K (kcal/mol): -1830.7480948651
Atomization energy at 298.15 K (kcal/mol): -1841.2827159571
Atomization enthalpy at 298.15 K (kcal/mol): -1851.951623975
Atomization free energy at 298.15 K (kcal/mol): -1703.007342753