Molecule SMILES: C1CCC2NC2COC1
Rotational constants A, B, C (GHz): 2.13737, 1.80778, 1.27348
Dipole moment mu (Debye): 1.2751
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1094.5043
Zero-point vibrational energy (Hartree): 0.197751
Internal energy at 0 K (Hartree): -404.318008
Internal energy at 298.15 K (Hartree): -404.309949
Enthalpy at 298.15 K (Hartree): -404.309005
Free energy at 298.15 K (Hartree): -404.350215
Heat capacity at 298.15 K (cal/mol K): 32.472
Atomization energy at 0 K (kcal/mol): -2032.2600600351
Atomization energy at 298.15 K (kcal/mol): -2046.7555179351
Atomization enthalpy at 298.15 K (kcal/mol): -2059.203413968
Atomization free energy at 298.15 K (kcal/mol): -1882.850794644