Molecule SMILES: CCNC(=O)C1CN1C
Rotational constants A, B, C (GHz): 4.09114, 0.80341, 0.76843
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1604.7754
Zero-point vibrational energy (Hartree): 0.18175
Internal energy at 0 K (Hartree): -420.411884
Internal energy at 298.15 K (Hartree): -420.401692
Enthalpy at 298.15 K (Hartree): -420.400748
Free energy at 298.15 K (Hartree): -420.44817
Heat capacity at 298.15 K (cal/mol K): 36.512
Atomization energy at 0 K (kcal/mol): -1942.563923575
Atomization energy at 298.15 K (kcal/mol): -1954.831724525
Atomization enthalpy at 298.15 K (kcal/mol): -1966.686624553
Atomization free energy at 298.15 K (kcal/mol): -1802.091641362