Molecule SMILES: C1NC11CCCOC1
Rotational constants A, B, C (GHz): 3.7234, 1.82881, 1.47291
Dipole moment mu (Debye): 1.4714
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 908.257
Zero-point vibrational energy (Hartree): 0.16835
Internal energy at 0 K (Hartree): -365.044987
Internal energy at 298.15 K (Hartree): -365.037961
Enthalpy at 298.15 K (Hartree): -365.037017
Free energy at 298.15 K (Hartree): -365.075966
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1765.127596208
Atomization energy at 298.15 K (kcal/mol): -1777.604985164
Atomization enthalpy at 298.15 K (kcal/mol): -1788.274520691
Atomization free energy at 298.15 K (kcal/mol): -1637.445829942