Molecule SMILES: CCC(=O)N(C)C(=N)C
Rotational constants A, B, C (GHz): 3.02887, 1.08609, 0.82038
Dipole moment mu (Debye): 1.3464
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1439.8022
Zero-point vibrational energy (Hartree): 0.181002
Internal energy at 0 K (Hartree): -420.451053
Internal energy at 298.15 K (Hartree): -420.440422
Enthalpy at 298.15 K (Hartree): -420.439478
Free energy at 298.15 K (Hartree): -420.488033
Heat capacity at 298.15 K (cal/mol K): 37.607
Atomization energy at 0 K (kcal/mol): -1967.142823596
Atomization energy at 298.15 K (kcal/mol): -1979.135148095
Atomization enthalpy at 298.15 K (kcal/mol): -1990.990048123
Atomization free energy at 298.15 K (kcal/mol): -1827.106032629