Molecule SMILES: CC1CN2CC12C1CO1
Rotational constants A, B, C (GHz): 3.06967, 1.2425, 1.12268
Dipole moment mu (Debye): 2.6755
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1185.9114
Zero-point vibrational energy (Hartree): 0.170746
Internal energy at 0 K (Hartree): -403.079383
Internal energy at 298.15 K (Hartree): -403.070865
Enthalpy at 298.15 K (Hartree): -403.06992
Free energy at 298.15 K (Hartree): -403.112765
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1882.863344824
Atomization energy at 298.15 K (kcal/mol): -1895.2936706051
Atomization enthalpy at 298.15 K (kcal/mol): -1906.554947119
Atomization free energy at 298.15 K (kcal/mol): -1747.5623642801