Molecule SMILES: CC12C3C1C1OC3C21O
Rotational constants A, B, C (GHz): 2.73637, 1.9446, 1.47599
Dipole moment mu (Debye): 2.76
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 923.397
Zero-point vibrational energy (Hartree): 0.135401
Internal energy at 0 K (Hartree): -421.74206
Internal energy at 298.15 K (Hartree): -421.734724
Enthalpy at 298.15 K (Hartree): -421.733779
Free energy at 298.15 K (Hartree): -421.773397
Heat capacity at 298.15 K (cal/mol K): 29.48
Atomization energy at 0 K (kcal/mol): -1683.8036848261
Atomization energy at 298.15 K (kcal/mol): -1694.3100680131
Atomization enthalpy at 298.15 K (kcal/mol): -1703.7923565121
Atomization free energy at 298.15 K (kcal/mol): -1567.327974282