Molecule SMILES: CC12CC3OC1C3C=C2
Rotational constants A, B, C (GHz): 2.51369, 2.19179, 1.61328
Dipole moment mu (Debye): 1.5812
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 906.5937
Zero-point vibrational energy (Hartree): 0.161476
Internal energy at 0 K (Hartree): -385.873042
Internal energy at 298.15 K (Hartree): -385.866301
Enthalpy at 298.15 K (Hartree): -385.865357
Free energy at 298.15 K (Hartree): -385.903578
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1902.329301513
Atomization energy at 298.15 K (kcal/mol): -1914.9867855521
Atomization enthalpy at 298.15 K (kcal/mol): -1925.65569357
Atomization free energy at 298.15 K (kcal/mol): -1772.23601816