Molecule SMILES: CC12NC1C1COC21C
Rotational constants A, B, C (GHz): 2.46854, 1.8698, 1.379
Dipole moment mu (Debye): 2.9715
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1018.8535
Zero-point vibrational energy (Hartree): 0.170434
Internal energy at 0 K (Hartree): -403.081382
Internal energy at 298.15 K (Hartree): -403.07312
Enthalpy at 298.15 K (Hartree): -403.072176
Free energy at 298.15 K (Hartree): -403.113491
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1884.1177353151
Atomization energy at 298.15 K (kcal/mol): -1896.7087034001
Atomization enthalpy at 298.15 K (kcal/mol): -1907.970607423
Atomization free energy at 298.15 K (kcal/mol): -1748.017935814