Molecule SMILES: OC1(CNC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.84881, 1.32149, 1.16991
Dipole moment mu (Debye): 2.2543
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1099.4327
Zero-point vibrational energy (Hartree): 0.136285
Internal energy at 0 K (Hartree): -455.127097
Internal energy at 298.15 K (Hartree): -455.118489
Enthalpy at 298.15 K (Hartree): -455.117545
Free energy at 298.15 K (Hartree): -455.160664
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1627.866905057
Atomization energy at 298.15 K (kcal/mol): -1637.5738417781
Atomization enthalpy at 298.15 K (kcal/mol): -1647.056757786
Atomization free energy at 298.15 K (kcal/mol): -1512.174325745