Molecule SMILES: CCC1C2CC1C(C)O2
Rotational constants A, B, C (GHz): 2.94013, 1.14881, 1.06007
Dipole moment mu (Debye): 1.605
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1304.6665
Zero-point vibrational energy (Hartree): 0.20648
Internal energy at 0 K (Hartree): -388.277239
Internal energy at 298.15 K (Hartree): -388.268369
Enthalpy at 298.15 K (Hartree): -388.267425
Free energy at 298.15 K (Hartree): -388.310754
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -2155.2813169581
Atomization energy at 298.15 K (kcal/mol): -2170.1570453121
Atomization enthalpy at 298.15 K (kcal/mol): -2183.19793735
Atomization free energy at 298.15 K (kcal/mol): -2000.315459372