Molecule SMILES: N=C1NCC=CC1=O
Rotational constants A, B, C (GHz): 3.2455, 2.32619, 1.36659
Dipole moment mu (Debye): 5.2941
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 844.6567
Zero-point vibrational energy (Hartree): 0.109349
Internal energy at 0 K (Hartree): -378.758069
Internal energy at 298.15 K (Hartree): -378.751095
Enthalpy at 298.15 K (Hartree): -378.75015
Free energy at 298.15 K (Hartree): -378.790635
Heat capacity at 298.15 K (cal/mol K): 25.396
Atomization energy at 0 K (kcal/mol): -1437.16503743
Atomization energy at 298.15 K (kcal/mol): -1445.231665625
Atomization enthalpy at 298.15 K (kcal/mol): -1452.935593618
Atomization free energy at 298.15 K (kcal/mol): -1343.598425458