Molecule SMILES: O=CC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.30744, 1.6359, 1.16815
Dipole moment mu (Debye): 1.0555
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1051.7339
Zero-point vibrational energy (Hartree): 0.109903
Internal energy at 0 K (Hartree): -420.519378
Internal energy at 298.15 K (Hartree): -420.511373
Enthalpy at 298.15 K (Hartree): -420.510429
Free energy at 298.15 K (Hartree): -420.552322
Heat capacity at 298.15 K (cal/mol K): 29.915
Atomization energy at 0 K (kcal/mol): -1544.4113456021
Atomization energy at 298.15 K (kcal/mol): -1552.7208197801
Atomization enthalpy at 298.15 K (kcal/mol): -1561.017743778
Atomization free energy at 298.15 K (kcal/mol): -1442.3150037931