Molecule SMILES: CC1C(C)C2(C)OC12C
Rotational constants A, B, C (GHz): 1.97618, 1.78567, 1.12909
Dipole moment mu (Debye): 1.7609
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1211.4624
Zero-point vibrational energy (Hartree): 0.202623
Internal energy at 0 K (Hartree): -388.282869
Internal energy at 298.15 K (Hartree): -388.272464
Enthalpy at 298.15 K (Hartree): -388.27152
Free energy at 298.15 K (Hartree): -388.317322
Heat capacity at 298.15 K (cal/mol K): 39.059
Atomization energy at 0 K (kcal/mol): -2158.8141926281
Atomization energy at 298.15 K (kcal/mol): -2172.7266946671
Atomization enthalpy at 298.15 K (kcal/mol): -2185.767586705
Atomization free energy at 298.15 K (kcal/mol): -2004.4369384841