Molecule SMILES: CCC12CCC1C(C)O2
Rotational constants A, B, C (GHz): 2.76405, 1.29974, 1.07216
Dipole moment mu (Debye): 1.456
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1265.2303
Zero-point vibrational energy (Hartree): 0.20508
Internal energy at 0 K (Hartree): -388.276084
Internal energy at 298.15 K (Hartree): -388.266682
Enthalpy at 298.15 K (Hartree): -388.265738
Free energy at 298.15 K (Hartree): -388.310238
Heat capacity at 298.15 K (cal/mol K): 36.032
Atomization energy at 0 K (kcal/mol): -2154.5565440631
Atomization energy at 298.15 K (kcal/mol): -2169.0984376291
Atomization enthalpy at 298.15 K (kcal/mol): -2182.139329667
Atomization free energy at 298.15 K (kcal/mol): -1999.9916647281