Molecule SMILES: CC1NC11CC2COC12
Rotational constants A, B, C (GHz): 3.18447, 1.23758, 1.20292
Dipole moment mu (Debye): 0.8997
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1153.2396
Zero-point vibrational energy (Hartree): 0.1713
Internal energy at 0 K (Hartree): -403.087339
Internal energy at 298.15 K (Hartree): -403.07909
Enthalpy at 298.15 K (Hartree): -403.078146
Free energy at 298.15 K (Hartree): -403.120388
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1887.855806428
Atomization energy at 298.15 K (kcal/mol): -1900.4549321301
Atomization enthalpy at 298.15 K (kcal/mol): -1911.716836153
Atomization free energy at 298.15 K (kcal/mol): -1752.345865387