Molecule SMILES: C1NC11CCC11COC1
Rotational constants A, B, C (GHz): 2.58517, 1.50398, 1.22552
Dipole moment mu (Debye): 1.4998
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1097.6065
Zero-point vibrational energy (Hartree): 0.171595
Internal energy at 0 K (Hartree): -403.082538
Internal energy at 298.15 K (Hartree): -403.074307
Enthalpy at 298.15 K (Hartree): -403.073363
Free energy at 298.15 K (Hartree): -403.116081
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1884.843135719
Atomization energy at 298.15 K (kcal/mol): -1897.453556583
Atomization enthalpy at 298.15 K (kcal/mol): -1908.715460606
Atomization free energy at 298.15 K (kcal/mol): -1749.643184124