Molecule SMILES: CC1OC2(C)CC2C1C
Rotational constants A, B, C (GHz): 2.62234, 1.43269, 1.15022
Dipole moment mu (Debye): 1.2614
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1203.3484
Zero-point vibrational energy (Hartree): 0.205087
Internal energy at 0 K (Hartree): -388.294548
Internal energy at 298.15 K (Hartree): -388.285154
Enthalpy at 298.15 K (Hartree): -388.28421
Free energy at 298.15 K (Hartree): -388.328051
Heat capacity at 298.15 K (cal/mol K): 36.873
Atomization energy at 0 K (kcal/mol): -2166.1428702391
Atomization energy at 298.15 K (kcal/mol): -2180.689783877
Atomization enthalpy at 298.15 K (kcal/mol): -2193.730675915
Atomization free energy at 298.15 K (kcal/mol): -2011.169482545