Molecule SMILES: CC1=C2CC3C(C1)C23O
Rotational constants A, B, C (GHz): 2.96253, 1.53561, 1.35482
Dipole moment mu (Debye): 1.2492
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1035.6734
Zero-point vibrational energy (Hartree): 0.158233
Internal energy at 0 K (Hartree): -385.790274
Internal energy at 298.15 K (Hartree): -385.782166
Enthalpy at 298.15 K (Hartree): -385.781222
Free energy at 298.15 K (Hartree): -385.822381
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1850.3916366011
Atomization energy at 298.15 K (kcal/mol): -1862.1913158371
Atomization enthalpy at 298.15 K (kcal/mol): -1872.860223855
Atomization free energy at 298.15 K (kcal/mol): -1721.2841698871