Molecule SMILES: CC1C2OCCCC12O
Rotational constants A, B, C (GHz): 2.07342, 1.64238, 1.37024
Dipole moment mu (Debye): 1.8499
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1090.1399
Zero-point vibrational energy (Hartree): 0.182912
Internal energy at 0 K (Hartree): -424.214364
Internal energy at 298.15 K (Hartree): -424.205551
Enthalpy at 298.15 K (Hartree): -424.204607
Free energy at 298.15 K (Hartree): -424.247404
Heat capacity at 298.15 K (cal/mol K): 34.397
Atomization energy at 0 K (kcal/mol): -1979.4934557341
Atomization energy at 298.15 K (kcal/mol): -1992.6272191041
Atomization enthalpy at 298.15 K (kcal/mol): -2004.482119132
Atomization free energy at 298.15 K (kcal/mol): -1837.344469473