Molecule SMILES: CC1C=C2CC3C1C23O
Rotational constants A, B, C (GHz): 2.89772, 1.54175, 1.33909
Dipole moment mu (Debye): 1.2241
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1040.7559
Zero-point vibrational energy (Hartree): 0.158613
Internal energy at 0 K (Hartree): -385.78375
Internal energy at 298.15 K (Hartree): -385.775836
Enthalpy at 298.15 K (Hartree): -385.774892
Free energy at 298.15 K (Hartree): -385.815602
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1846.2977678851
Atomization energy at 298.15 K (kcal/mol): -1858.2191838671
Atomization enthalpy at 298.15 K (kcal/mol): -1868.888091885
Atomization free energy at 298.15 K (kcal/mol): -1717.0302863761