Molecule SMILES: CNC1CCOC1=O
Rotational constants A, B, C (GHz): 3.02645, 1.96829, 1.39509
Dipole moment mu (Debye): 4.4567
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 921.0652
Zero-point vibrational energy (Hartree): 0.143741
Internal energy at 0 K (Hartree): -401.030606
Internal energy at 298.15 K (Hartree): -401.02286
Enthalpy at 298.15 K (Hartree): -401.021915
Free energy at 298.15 K (Hartree): -401.062908
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1619.77015643
Atomization energy at 298.15 K (kcal/mol): -1630.018005909
Atomization enthalpy at 298.15 K (kcal/mol): -1639.500921917
Atomization free energy at 298.15 K (kcal/mol): -1506.033522671