Molecule SMILES: CC12CC1CCO2
Rotational constants A, B, C (GHz): 4.45208, 2.72222, 2.19008
Dipole moment mu (Debye): 1.2516
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 678.7449
Zero-point vibrational energy (Hartree): 0.149442
Internal energy at 0 K (Hartree): -309.715058
Internal energy at 298.15 K (Hartree): -309.708558
Enthalpy at 298.15 K (Hartree): -309.707614
Free energy at 298.15 K (Hartree): -309.744945
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1610.889021553
Atomization energy at 298.15 K (kcal/mol): -1621.919374755
Atomization enthalpy at 298.15 K (kcal/mol): -1631.403545781
Atomization free energy at 298.15 K (kcal/mol): -1498.642721669