Molecule SMILES: CN1CC11C2CC1C2O
Rotational constants A, B, C (GHz): 2.99198, 1.43223, 1.16679
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1116.5418
Zero-point vibrational energy (Hartree): 0.170728
Internal energy at 0 K (Hartree): -403.055211
Internal energy at 298.15 K (Hartree): -403.046946
Enthalpy at 298.15 K (Hartree): -403.046001
Free energy at 298.15 K (Hartree): -403.087554
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1867.695197276
Atomization energy at 298.15 K (kcal/mol): -1880.2842828341
Atomization enthalpy at 298.15 K (kcal/mol): -1891.545559348
Atomization free energy at 298.15 K (kcal/mol): -1731.742234881