Molecule SMILES: CCOC12CC1(C)CC2
Rotational constants A, B, C (GHz): 3.0139, 1.0275, 0.90418
Dipole moment mu (Debye): 0.689
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1445.1806
Zero-point vibrational energy (Hartree): 0.204075
Internal energy at 0 K (Hartree): -388.265586
Internal energy at 298.15 K (Hartree): -388.255632
Enthalpy at 298.15 K (Hartree): -388.254688
Free energy at 298.15 K (Hartree): -388.300699
Heat capacity at 298.15 K (cal/mol K): 37.164
Atomization energy at 0 K (kcal/mol): -2147.968954581
Atomization energy at 298.15 K (kcal/mol): -2162.164463179
Atomization enthalpy at 298.15 K (kcal/mol): -2175.205355217
Atomization free energy at 298.15 K (kcal/mol): -1994.005856377