Molecule SMILES: CC1C2C3CC=C1C23O
Rotational constants A, B, C (GHz): 2.54718, 1.74277, 1.35432
Dipole moment mu (Debye): 1.1446
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1023.2403
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -385.786098
Internal energy at 298.15 K (Hartree): -385.778136
Enthalpy at 298.15 K (Hartree): -385.777191
Free energy at 298.15 K (Hartree): -385.817921
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1847.771159017
Atomization energy at 298.15 K (kcal/mol): -1859.6624545671
Atomization enthalpy at 298.15 K (kcal/mol): -1870.330735076
Atomization free energy at 298.15 K (kcal/mol): -1718.4854797471