Molecule SMILES: CC12C3C4C1CC2C34O
Rotational constants A, B, C (GHz): 2.97802, 1.66281, 1.49523
Dipole moment mu (Debye): 1.1805
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 972.9245
Zero-point vibrational energy (Hartree): 0.159242
Internal energy at 0 K (Hartree): -385.818435
Internal energy at 298.15 K (Hartree): -385.810965
Enthalpy at 298.15 K (Hartree): -385.810021
Free energy at 298.15 K (Hartree): -385.849659
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1868.0629175501
Atomization energy at 298.15 K (kcal/mol): -1880.2629475281
Atomization enthalpy at 298.15 K (kcal/mol): -1890.931855546
Atomization free energy at 298.15 K (kcal/mol): -1738.401360389