Molecule SMILES: NC1=NCC2(O)CC12O
Rotational constants A, B, C (GHz): 2.57146, 1.69628, 1.24504
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1016.9371
Zero-point vibrational energy (Hartree): 0.135542
Internal energy at 0 K (Hartree): -455.138912
Internal energy at 298.15 K (Hartree): -455.130089
Enthalpy at 298.15 K (Hartree): -455.129145
Free energy at 298.15 K (Hartree): -455.171932
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1635.280923892
Atomization energy at 298.15 K (kcal/mol): -1644.852946178
Atomization enthalpy at 298.15 K (kcal/mol): -1654.335862186
Atomization free energy at 298.15 K (kcal/mol): -1519.245097157