Molecule SMILES: CC12OC3C1CCC23O
Rotational constants A, B, C (GHz): 2.1868, 1.94513, 1.64666
Dipole moment mu (Debye): 1.5943
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 954.4303
Zero-point vibrational energy (Hartree): 0.159422
Internal energy at 0 K (Hartree): -422.98484
Internal energy at 298.15 K (Hartree): -422.977099
Enthalpy at 298.15 K (Hartree): -422.976155
Free energy at 298.15 K (Hartree): -423.016491
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1835.8076999321
Atomization energy at 298.15 K (kcal/mol): -1847.8370474621
Atomization enthalpy at 298.15 K (kcal/mol): -1858.50595548
Atomization free energy at 298.15 K (kcal/mol): -1706.1580654421