Molecule SMILES: C1COC(=N1)NCCO
Rotational constants A, B, C (GHz): 5.09848, 0.76427, 0.68425
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1637.5519
Zero-point vibrational energy (Hartree): 0.160461
Internal energy at 0 K (Hartree): -456.357824
Internal energy at 298.15 K (Hartree): -456.348448
Enthalpy at 298.15 K (Hartree): -456.347503
Free energy at 298.15 K (Hartree): -456.393541
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1772.307554186
Atomization energy at 298.15 K (kcal/mol): -1783.3096694831
Atomization enthalpy at 298.15 K (kcal/mol): -1793.977949992
Atomization free energy at 298.15 K (kcal/mol): -1644.5931574521