Molecule SMILES: CC1CCC2(C)OC12C
Rotational constants A, B, C (GHz): 2.40318, 1.61333, 1.14941
Dipole moment mu (Debye): 1.7463
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1183.8981
Zero-point vibrational energy (Hartree): 0.204621
Internal energy at 0 K (Hartree): -388.315026
Internal energy at 298.15 K (Hartree): -388.305398
Enthalpy at 298.15 K (Hartree): -388.304454
Free energy at 298.15 K (Hartree): -388.348618
Heat capacity at 298.15 K (cal/mol K): 37.33
Atomization energy at 0 K (kcal/mol): -2178.9929995411
Atomization energy at 298.15 K (kcal/mol): -2193.3930760731
Atomization enthalpy at 298.15 K (kcal/mol): -2206.433968111
Atomization free energy at 298.15 K (kcal/mol): -2024.0754601481