Molecule SMILES: C#CC12CC(C1)O2
Rotational constants A, B, C (GHz): 6.46389, 2.0966, 2.07997
Dipole moment mu (Debye): 1.9161
Isotropic polarizability alpha (Bohr^3): 61.1
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 662.2897
Zero-point vibrational energy (Hartree): 0.100947
Internal energy at 0 K (Hartree): -307.209274
Internal energy at 298.15 K (Hartree): -307.203358
Enthalpy at 298.15 K (Hartree): -307.202413
Free energy at 298.15 K (Hartree): -307.238732
Heat capacity at 298.15 K (cal/mol K): 23.072
Atomization energy at 0 K (kcal/mol): -1294.190249325
Atomization energy at 298.15 K (kcal/mol): -1302.032856807
Atomization enthalpy at 298.15 K (kcal/mol): -1309.144416304
Atomization free energy at 298.15 K (kcal/mol): -1208.4166716241