Molecule SMILES: CC1C2CC2C1(C)CO
Rotational constants A, B, C (GHz): 2.34792, 1.377, 1.21462
Dipole moment mu (Debye): 1.506
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1191.0812
Zero-point vibrational energy (Hartree): 0.204716
Internal energy at 0 K (Hartree): -388.261428
Internal energy at 298.15 K (Hartree): -388.25169
Enthalpy at 298.15 K (Hartree): -388.250746
Free energy at 298.15 K (Hartree): -388.295183
Heat capacity at 298.15 K (cal/mol K): 37.773
Atomization energy at 0 K (kcal/mol): -2145.3597721591
Atomization energy at 298.15 K (kcal/mol): -2159.6908227011
Atomization enthalpy at 298.15 K (kcal/mol): -2172.731714739
Atomization free energy at 298.15 K (kcal/mol): -1990.5445167331