Molecule SMILES: CN1CC11CCC2OC12
Rotational constants A, B, C (GHz): 3.26961, 1.29374, 1.20566
Dipole moment mu (Debye): 2.5258
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1130.4053
Zero-point vibrational energy (Hartree): 0.17154
Internal energy at 0 K (Hartree): -403.110353
Internal energy at 298.15 K (Hartree): -403.10227
Enthalpy at 298.15 K (Hartree): -403.101326
Free energy at 298.15 K (Hartree): -403.142779
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1902.297298554
Atomization energy at 298.15 K (kcal/mol): -1915.00059075
Atomization enthalpy at 298.15 K (kcal/mol): -1926.262494773
Atomization free energy at 298.15 K (kcal/mol): -1766.3964194061