Molecule SMILES: N=C1N2CC2CNC1=O
Rotational constants A, B, C (GHz): 2.70732, 1.81827, 1.18249
Dipole moment mu (Debye): 5.4025
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1002.6661
Zero-point vibrational energy (Hartree): 0.127409
Internal energy at 0 K (Hartree): -434.076196
Internal energy at 298.15 K (Hartree): -434.068886
Enthalpy at 298.15 K (Hartree): -434.067941
Free energy at 298.15 K (Hartree): -434.108039
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1583.997750867
Atomization energy at 298.15 K (kcal/mol): -1593.630641526
Atomization enthalpy at 298.15 K (kcal/mol): -1602.51993402
Atomization free energy at 298.15 K (kcal/mol): -1473.856743678