Molecule SMILES: CC12CC1(C)OCCO2
Rotational constants A, B, C (GHz): 2.20627, 1.86027, 1.28335
Dipole moment mu (Debye): 0.4405
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1078.9832
Zero-point vibrational energy (Hartree): 0.181523
Internal energy at 0 K (Hartree): -424.21185
Internal energy at 298.15 K (Hartree): -424.202965
Enthalpy at 298.15 K (Hartree): -424.202021
Free energy at 298.15 K (Hartree): -424.244724
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -1977.9158981081
Atomization energy at 298.15 K (kcal/mol): -1991.0044808301
Atomization enthalpy at 298.15 K (kcal/mol): -2002.859380858
Atomization free energy at 298.15 K (kcal/mol): -1835.6627453531