Molecule SMILES: O=C1CC2C(C1)C2C#C
Rotational constants A, B, C (GHz): 2.35747, 1.65505, 1.32428
Dipole moment mu (Debye): 2.8906
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1018.3226
Zero-point vibrational energy (Hartree): 0.135446
Internal energy at 0 K (Hartree): -384.679224
Internal energy at 298.15 K (Hartree): -384.671298
Enthalpy at 298.15 K (Hartree): -384.670354
Free energy at 298.15 K (Hartree): -384.711896
Heat capacity at 298.15 K (cal/mol K): 30.815
Atomization energy at 0 K (kcal/mol): -1781.049382065
Atomization energy at 298.15 K (kcal/mol): -1791.186162451
Atomization enthalpy at 298.15 K (kcal/mol): -1800.669078459
Atomization free energy at 298.15 K (kcal/mol): -1665.6674197081