Molecule SMILES: CC1OCC11CC2NC12
Rotational constants A, B, C (GHz): 2.95594, 1.38739, 1.21754
Dipole moment mu (Debye): 2.6543
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1107.6592
Zero-point vibrational energy (Hartree): 0.171148
Internal energy at 0 K (Hartree): -403.08191
Internal energy at 298.15 K (Hartree): -403.073664
Enthalpy at 298.15 K (Hartree): -403.07272
Free energy at 298.15 K (Hartree): -403.115095
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1884.4490600671
Atomization energy at 298.15 K (kcal/mol): -1897.050068296
Atomization enthalpy at 298.15 K (kcal/mol): -1908.311972319
Atomization free energy at 298.15 K (kcal/mol): -1749.02446025