Molecule SMILES: CCc1c[nH]c(c1C)O
Rotational constants A, B, C (GHz): 2.82434, 1.21269, 0.91426
Dipole moment mu (Debye): 0.7813
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1317.4731
Zero-point vibrational energy (Hartree): 0.169891
Internal energy at 0 K (Hartree): -403.194383
Internal energy at 298.15 K (Hartree): -403.184234
Enthalpy at 298.15 K (Hartree): -403.18329
Free energy at 298.15 K (Hartree): -403.22955
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -1955.0268798241
Atomization energy at 298.15 K (kcal/mol): -1966.4337384261
Atomization enthalpy at 298.15 K (kcal/mol): -1977.695642449
Atomization free energy at 298.15 K (kcal/mol): -1820.8460028451