Molecule SMILES: CC12CC(CC1)(O2)C#C
Rotational constants A, B, C (GHz): 3.62478, 1.27537, 1.1181
Dipole moment mu (Debye): 1.7456
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1146.2917
Zero-point vibrational energy (Hartree): 0.158375
Internal energy at 0 K (Hartree): -385.849356
Internal energy at 298.15 K (Hartree): -385.841065
Enthalpy at 298.15 K (Hartree): -385.840121
Free energy at 298.15 K (Hartree): -385.881629
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1887.4661233391
Atomization energy at 298.15 K (kcal/mol): -1899.1509684281
Atomization enthalpy at 298.15 K (kcal/mol): -1909.819876446
Atomization free energy at 298.15 K (kcal/mol): -1758.462823119