Molecule SMILES: CCOC(=N)CC
Rotational constants A, B, C (GHz): 7.45443, 1.25944, 1.10695
Dipole moment mu (Debye): 1.2804
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1103.4198
Zero-point vibrational energy (Hartree): 0.158861
Internal energy at 0 K (Hartree): -326.998454
Internal energy at 298.15 K (Hartree): -326.98982
Enthalpy at 298.15 K (Hartree): -326.988876
Free energy at 298.15 K (Hartree): -327.031941
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1639.775770859
Atomization energy at 298.15 K (kcal/mol): -1650.35494509
Atomization enthalpy at 298.15 K (kcal/mol): -1660.432112121
Atomization free energy at 298.15 K (kcal/mol): -1522.79491557