Molecule SMILES: CCOC1OCC2NC12
Rotational constants A, B, C (GHz): 3.98311, 0.99828, 0.88571
Dipole moment mu (Debye): 2.495
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1382.085
Zero-point vibrational energy (Hartree): 0.171214
Internal energy at 0 K (Hartree): -440.255553
Internal energy at 298.15 K (Hartree): -440.24677
Enthalpy at 298.15 K (Hartree): -440.245826
Free energy at 298.15 K (Hartree): -440.289945
Heat capacity at 298.15 K (cal/mol K): 32.239
Atomization energy at 0 K (kcal/mol): -1856.7357525911
Atomization energy at 298.15 K (kcal/mol): -1868.9991609781
Atomization enthalpy at 298.15 K (kcal/mol): -1880.261065001
Atomization free energy at 298.15 K (kcal/mol): -1721.812532465