Molecule SMILES: CC1OC2C(C)(C)C12C
Rotational constants A, B, C (GHz): 2.20369, 1.51598, 1.25902
Dipole moment mu (Debye): 1.6774
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1180.9442
Zero-point vibrational energy (Hartree): 0.203451
Internal energy at 0 K (Hartree): -388.261968
Internal energy at 298.15 K (Hartree): -388.251955
Enthalpy at 298.15 K (Hartree): -388.251011
Free energy at 298.15 K (Hartree): -388.295805
Heat capacity at 298.15 K (cal/mol K): 38.494
Atomization energy at 0 K (kcal/mol): -2145.6986270191
Atomization energy at 298.15 K (kcal/mol): -2159.857112586
Atomization enthalpy at 298.15 K (kcal/mol): -2172.898004624
Atomization free energy at 298.15 K (kcal/mol): -1990.934827331