Molecule SMILES: O=C1C2CC2OC2CC12
Rotational constants A, B, C (GHz): 2.31524, 2.0134, 1.33734
Dipole moment mu (Debye): 2.4442
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 968.2611
Zero-point vibrational energy (Hartree): 0.137312
Internal energy at 0 K (Hartree): -421.809686
Internal energy at 298.15 K (Hartree): -421.802556
Enthalpy at 298.15 K (Hartree): -421.801612
Free energy at 298.15 K (Hartree): -421.841192
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1726.2396084601
Atomization energy at 298.15 K (kcal/mol): -1736.875258501
Atomization enthalpy at 298.15 K (kcal/mol): -1746.358174509
Atomization free energy at 298.15 K (kcal/mol): -1609.8699469371