Molecule SMILES: C1CC23OC(C=C2)C13
Rotational constants A, B, C (GHz): 4.0456, 2.30166, 2.16569
Dipole moment mu (Debye): 2.0397
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 710.7264
Zero-point vibrational energy (Hartree): 0.131234
Internal energy at 0 K (Hartree): -346.466033
Internal energy at 298.15 K (Hartree): -346.460251
Enthalpy at 298.15 K (Hartree): -346.459306
Free energy at 298.15 K (Hartree): -346.495348
Heat capacity at 298.15 K (cal/mol K): 24.907
Atomization energy at 0 K (kcal/mol): -1551.118161794
Atomization energy at 298.15 K (kcal/mol): -1561.7111412231
Atomization enthalpy at 298.15 K (kcal/mol): -1570.601061226
Atomization free energy at 298.15 K (kcal/mol): -1442.756770129