Molecule SMILES: CC1C2OCCC12CO
Rotational constants A, B, C (GHz): 2.3678, 1.45936, 1.16076
Dipole moment mu (Debye): 2.5615
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1163.4966
Zero-point vibrational energy (Hartree): 0.182391
Internal energy at 0 K (Hartree): -424.209594
Internal energy at 298.15 K (Hartree): -424.200315
Enthalpy at 298.15 K (Hartree): -424.199371
Free energy at 298.15 K (Hartree): -424.24363
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1976.5002378041
Atomization energy at 298.15 K (kcal/mol): -1989.34158198
Atomization enthalpy at 298.15 K (kcal/mol): -2001.196482008
Atomization free energy at 298.15 K (kcal/mol): -1834.976250507