Molecule SMILES: CCC1(CC1)C2(CC2)O
Rotational constants A, B, C (GHz): 2.4791, 1.33558, 1.02826
Dipole moment mu (Debye): 1.3733
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1275.2371
Zero-point vibrational energy (Hartree): 0.204535
Internal energy at 0 K (Hartree): -388.260289
Internal energy at 298.15 K (Hartree): -388.250611
Enthalpy at 298.15 K (Hartree): -388.249667
Free energy at 298.15 K (Hartree): -388.294547
Heat capacity at 298.15 K (cal/mol K): 38.199
Atomization energy at 0 K (kcal/mol): -2144.6450394081
Atomization energy at 298.15 K (kcal/mol): -2159.0137404901
Atomization enthalpy at 298.15 K (kcal/mol): -2172.054632528
Atomization free energy at 298.15 K (kcal/mol): -1990.1454210091