Molecule SMILES: CC1NC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.60566, 2.2985, 1.42665
Dipole moment mu (Debye): 5.1054
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 890.0045
Zero-point vibrational energy (Hartree): 0.130539
Internal energy at 0 K (Hartree): -379.912841
Internal energy at 298.15 K (Hartree): -379.905023
Enthalpy at 298.15 K (Hartree): -379.904079
Free energy at 298.15 K (Hartree): -379.945135
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1533.943240464
Atomization energy at 298.15 K (kcal/mol): -1543.2573565511
Atomization enthalpy at 298.15 K (kcal/mol): -1552.147904063
Atomization free energy at 298.15 K (kcal/mol): -1426.834984272