Molecule SMILES: O=C1C2CC1(CC2)C#C
Rotational constants A, B, C (GHz): 2.68854, 1.55259, 1.27076
Dipole moment mu (Debye): 2.9079
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1037.8391
Zero-point vibrational energy (Hartree): 0.136376
Internal energy at 0 K (Hartree): -384.664502
Internal energy at 298.15 K (Hartree): -384.656786
Enthalpy at 298.15 K (Hartree): -384.655842
Free energy at 298.15 K (Hartree): -384.696513
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1771.8111945671
Atomization energy at 298.15 K (kcal/mol): -1782.079751843
Atomization enthalpy at 298.15 K (kcal/mol): -1791.562667851
Atomization free energy at 298.15 K (kcal/mol): -1656.0144487611