Molecule SMILES: N=C1CNC=CC(=O)N1
Rotational constants A, B, C (GHz): 2.30286, 1.73755, 1.03249
Dipole moment mu (Debye): 3.8818
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1101.1582
Zero-point vibrational energy (Hartree): 0.127788
Internal energy at 0 K (Hartree): -434.11429
Internal energy at 298.15 K (Hartree): -434.106527
Enthalpy at 298.15 K (Hartree): -434.105583
Free energy at 298.15 K (Hartree): -434.146741
Heat capacity at 298.15 K (cal/mol K): 29.494
Atomization energy at 0 K (kcal/mol): -1607.902078713
Atomization energy at 298.15 K (kcal/mol): -1617.2507077951
Atomization enthalpy at 298.15 K (kcal/mol): -1626.140627798
Atomization free energy at 298.15 K (kcal/mol): -1498.142596996