Molecule SMILES: CC1(CC2CN12)C1CO1
Rotational constants A, B, C (GHz): 2.89964, 1.41402, 1.26363
Dipole moment mu (Debye): 2.7887
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1090.5432
Zero-point vibrational energy (Hartree): 0.170511
Internal energy at 0 K (Hartree): -403.077025
Internal energy at 298.15 K (Hartree): -403.068702
Enthalpy at 298.15 K (Hartree): -403.067758
Free energy at 298.15 K (Hartree): -403.10969
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1881.383678602
Atomization energy at 298.15 K (kcal/mol): -1893.936368638
Atomization enthalpy at 298.15 K (kcal/mol): -1905.198272661
Atomization free energy at 298.15 K (kcal/mol): -1745.6327741051