Molecule SMILES: OCC1(CO)COC1=N
Rotational constants A, B, C (GHz): 2.15492, 1.45968, 1.33809
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1072.8619
Zero-point vibrational energy (Hartree): 0.148035
Internal energy at 0 K (Hartree): -476.20872
Internal energy at 298.15 K (Hartree): -476.200003
Enthalpy at 298.15 K (Hartree): -476.199059
Free energy at 298.15 K (Hartree): -476.242076
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1691.0143907451
Atomization energy at 298.15 K (kcal/mol): -1701.541481729
Atomization enthalpy at 298.15 K (kcal/mol): -1711.617393742
Atomization free energy at 298.15 K (kcal/mol): -1568.556009395