Molecule SMILES: CC12C(CC1=O)C2C#C
Rotational constants A, B, C (GHz): 2.28309, 1.4937, 1.28136
Dipole moment mu (Debye): 2.9577
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1082.5541
Zero-point vibrational energy (Hartree): 0.133631
Internal energy at 0 K (Hartree): -384.653083
Internal energy at 298.15 K (Hartree): -384.644366
Enthalpy at 298.15 K (Hartree): -384.643422
Free energy at 298.15 K (Hartree): -384.686339
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1764.645669296
Atomization energy at 298.15 K (kcal/mol): -1774.2860900631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.769006071
Atomization free energy at 298.15 K (kcal/mol): -1649.630172195