Molecule SMILES: C1CN1CCOC=O
Rotational constants A, B, C (GHz): 3.85627, 1.16782, 1.00698
Dipole moment mu (Debye): 5.2009
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1171.3142
Zero-point vibrational energy (Hartree): 0.141283
Internal energy at 0 K (Hartree): -400.98295
Internal energy at 298.15 K (Hartree): -400.974679
Enthalpy at 298.15 K (Hartree): -400.973735
Free energy at 298.15 K (Hartree): -401.016784
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1589.8655875261
Atomization energy at 298.15 K (kcal/mol): -1599.78399478
Atomization enthalpy at 298.15 K (kcal/mol): -1609.267538297
Atomization free energy at 298.15 K (kcal/mol): -1477.090297555