Molecule SMILES: CC1CC1(C)O
Rotational constants A, B, C (GHz): 5.09412, 2.91073, 2.50204
Dipole moment mu (Debye): 1.2745
Isotropic polarizability alpha (Bohr^3): 56.95
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 607.2163
Zero-point vibrational energy (Hartree): 0.141106
Internal energy at 0 K (Hartree): -271.623957
Internal energy at 298.15 K (Hartree): -271.616756
Enthalpy at 298.15 K (Hartree): -271.615812
Free energy at 298.15 K (Hartree): -271.654105
Heat capacity at 298.15 K (cal/mol K): 26.806
Atomization energy at 0 K (kcal/mol): -1457.570375092
Atomization energy at 298.15 K (kcal/mol): -1467.271664232
Atomization enthalpy at 298.15 K (kcal/mol): -1476.163466762
Atomization free energy at 298.15 K (kcal/mol): -1354.614973462