Molecule SMILES: C1CNC=C1C(=O)N
Rotational constants A, B, C (GHz): 4.60448, 1.46729, 1.13503
Dipole moment mu (Debye): 4.0785
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1011.1558
Zero-point vibrational energy (Hartree): 0.132784
Internal energy at 0 K (Hartree): -379.967039
Internal energy at 298.15 K (Hartree): -379.959375
Enthalpy at 298.15 K (Hartree): -379.958431
Free energy at 298.15 K (Hartree): -379.99911
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1567.952973246
Atomization energy at 298.15 K (kcal/mol): -1577.363725719
Atomization enthalpy at 298.15 K (kcal/mol): -1586.254273231
Atomization free energy at 298.15 K (kcal/mol): -1460.704782547