Molecule SMILES: CC1C2C3CC(CN12)O3
Rotational constants A, B, C (GHz): 2.92466, 1.58766, 1.54948
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 982.8282
Zero-point vibrational energy (Hartree): 0.173411
Internal energy at 0 K (Hartree): -403.092494
Internal energy at 298.15 K (Hartree): -403.085088
Enthalpy at 298.15 K (Hartree): -403.084144
Free energy at 298.15 K (Hartree): -403.124222
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1891.0906153231
Atomization energy at 298.15 K (kcal/mol): -1904.2187311121
Atomization enthalpy at 298.15 K (kcal/mol): -1915.480635135
Atomization free energy at 298.15 K (kcal/mol): -1754.7517348931