Molecule SMILES: O=CC(=O)CC1CN1
Rotational constants A, B, C (GHz): 3.29234, 1.56607, 1.18649
Dipole moment mu (Debye): 1.8375
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 991.9363
Zero-point vibrational energy (Hartree): 0.117615
Internal energy at 0 K (Hartree): -399.783986
Internal energy at 298.15 K (Hartree): -399.775987
Enthalpy at 298.15 K (Hartree): -399.775043
Free energy at 298.15 K (Hartree): -399.817121
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1465.3565067641
Atomization energy at 298.15 K (kcal/mol): -1473.668490978
Atomization enthalpy at 298.15 K (kcal/mol): -1481.966042485
Atomization free energy at 298.15 K (kcal/mol): -1365.513549774