Molecule SMILES: C1C2CC=CC3OC3C12
Rotational constants A, B, C (GHz): 2.49593, 1.9789, 1.34533
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 988.1173
Zero-point vibrational energy (Hartree): 0.161969
Internal energy at 0 K (Hartree): -385.864825
Internal energy at 298.15 K (Hartree): -385.857742
Enthalpy at 298.15 K (Hartree): -385.856798
Free energy at 298.15 K (Hartree): -385.895891
Heat capacity at 298.15 K (cal/mol K): 29.386
Atomization energy at 0 K (kcal/mol): -1897.1730600601
Atomization energy at 298.15 K (kcal/mol): -1909.6159360211
Atomization enthalpy at 298.15 K (kcal/mol): -1920.284844039
Atomization free energy at 298.15 K (kcal/mol): -1767.4123564771