Molecule SMILES: CC1(CC1(O)C=O)C#C
Rotational constants A, B, C (GHz): 1.95491, 1.80798, 1.12322
Dipole moment mu (Debye): 2.5977
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1106.6003
Zero-point vibrational energy (Hartree): 0.131155
Internal energy at 0 K (Hartree): -421.785808
Internal energy at 298.15 K (Hartree): -421.776057
Enthalpy at 298.15 K (Hartree): -421.775113
Free energy at 298.15 K (Hartree): -421.819808
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1711.255948558
Atomization energy at 298.15 K (kcal/mol): -1720.24689751
Atomization enthalpy at 298.15 K (kcal/mol): -1729.729813518
Atomization free energy at 298.15 K (kcal/mol): -1596.4512944811