Molecule SMILES: CC12C3OC1C(=O)C23C
Rotational constants A, B, C (GHz): 2.07185, 1.84255, 1.50363
Dipole moment mu (Debye): 3.9011
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 991.8514
Zero-point vibrational energy (Hartree): 0.13407
Internal energy at 0 K (Hartree): -421.783601
Internal energy at 298.15 K (Hartree): -421.775219
Enthalpy at 298.15 K (Hartree): -421.774275
Free energy at 298.15 K (Hartree): -421.816441
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1709.871036195
Atomization energy at 298.15 K (kcal/mol): -1719.721044968
Atomization enthalpy at 298.15 K (kcal/mol): -1729.203960976
Atomization free energy at 298.15 K (kcal/mol): -1594.338471678