Molecule SMILES: CCC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.18386, 1.99081, 1.91531
Dipole moment mu (Debye): 0.2264
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3778
Electronic spatial extent r2 (Bohr^2): 784.7641
Zero-point vibrational energy (Hartree): 0.172823
Internal energy at 0 K (Hartree): -273.743311
Internal energy at 298.15 K (Hartree): -273.736471
Enthalpy at 298.15 K (Hartree): -273.735527
Free energy at 298.15 K (Hartree): -273.774027
Heat capacity at 298.15 K (cal/mol K): 26.71
Atomization energy at 0 K (kcal/mol): -1764.951266179
Atomization energy at 298.15 K (kcal/mol): -1777.545999318
Atomization enthalpy at 298.15 K (kcal/mol): -1788.216162354
Atomization free energy at 298.15 K (kcal/mol): -1640.110233156