Molecule SMILES: CC(=O)C(=NC1CC1)N
Rotational constants A, B, C (GHz): 3.4478, 0.91412, 0.76991
Dipole moment mu (Debye): 2.0743
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1497.8689
Zero-point vibrational energy (Hartree): 0.157593
Internal energy at 0 K (Hartree): -419.223603
Internal energy at 298.15 K (Hartree): -419.213769
Enthalpy at 298.15 K (Hartree): -419.212825
Free energy at 298.15 K (Hartree): -419.259437
Heat capacity at 298.15 K (cal/mol K): 35.577
Atomization energy at 0 K (kcal/mol): -1824.7585214601
Atomization energy at 298.15 K (kcal/mol): -1835.4738651441
Atomization enthalpy at 298.15 K (kcal/mol): -1846.142773162
Atomization free energy at 298.15 K (kcal/mol): -1697.373566951