Molecule SMILES: CCOC1C2CC2C1O
Rotational constants A, B, C (GHz): 3.0975, 1.1051, 0.97505
Dipole moment mu (Debye): 1.4818
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1319.0564
Zero-point vibrational energy (Hartree): 0.18195
Internal energy at 0 K (Hartree): -424.18937
Internal energy at 298.15 K (Hartree): -424.180116
Enthalpy at 298.15 K (Hartree): -424.179172
Free energy at 298.15 K (Hartree): -424.223868
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -1963.8094957881
Atomization energy at 298.15 K (kcal/mol): -1976.666527689
Atomization enthalpy at 298.15 K (kcal/mol): -1988.521427717
Atomization free energy at 298.15 K (kcal/mol): -1822.575417649