Molecule SMILES: CCC1C(O)C2OC12C
Rotational constants A, B, C (GHz): 2.34866, 1.44196, 1.05154
Dipole moment mu (Debye): 2.1247
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1227.7089
Zero-point vibrational energy (Hartree): 0.180812
Internal energy at 0 K (Hartree): -424.200083
Internal energy at 298.15 K (Hartree): -424.1906
Enthalpy at 298.15 K (Hartree): -424.189655
Free energy at 298.15 K (Hartree): -424.234074
Heat capacity at 298.15 K (cal/mol K): 35.917
Atomization energy at 0 K (kcal/mol): -1970.5319997051
Atomization energy at 298.15 K (kcal/mol): -1983.2453320451
Atomization enthalpy at 298.15 K (kcal/mol): -1995.0996045641
Atomization free energy at 298.15 K (kcal/mol): -1828.9797745031