Molecule SMILES: CC1(C)CC1C1COC1
Rotational constants A, B, C (GHz): 3.31503, 0.90785, 0.86196
Dipole moment mu (Debye): 2.0438
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1483.0707
Zero-point vibrational energy (Hartree): 0.204676
Internal energy at 0 K (Hartree): -388.261483
Internal energy at 298.15 K (Hartree): -388.251625
Enthalpy at 298.15 K (Hartree): -388.250681
Free energy at 298.15 K (Hartree): -388.296871
Heat capacity at 298.15 K (cal/mol K): 36.492
Atomization energy at 0 K (kcal/mol): -2145.3942851541
Atomization energy at 298.15 K (kcal/mol): -2159.6500346161
Atomization enthalpy at 298.15 K (kcal/mol): -2172.690926654
Atomization free energy at 298.15 K (kcal/mol): -1991.6037519251