Molecule SMILES: OCCOC1CC2NC12
Rotational constants A, B, C (GHz): 2.79752, 1.3379, 1.14376
Dipole moment mu (Debye): 2.9508
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1148.7935
Zero-point vibrational energy (Hartree): 0.171821
Internal energy at 0 K (Hartree): -440.21874
Internal energy at 298.15 K (Hartree): -440.210355
Enthalpy at 298.15 K (Hartree): -440.209411
Free energy at 298.15 K (Hartree): -440.252062
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -1833.6352637741
Atomization energy at 298.15 K (kcal/mol): -1846.148420743
Atomization enthalpy at 298.15 K (kcal/mol): -1857.410324766
Atomization free energy at 298.15 K (kcal/mol): -1698.0406090181