Molecule SMILES: N=C1OC2CNC12C=O
Rotational constants A, B, C (GHz): 2.4226, 1.72935, 1.22907
Dipole moment mu (Debye): 3.2269
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1004.037
Zero-point vibrational energy (Hartree): 0.112616
Internal energy at 0 K (Hartree): -453.909578
Internal energy at 298.15 K (Hartree): -453.901942
Enthalpy at 298.15 K (Hartree): -453.900998
Free energy at 298.15 K (Hartree): -453.941999
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1491.7143948
Atomization energy at 298.15 K (kcal/mol): -1500.254164781
Atomization enthalpy at 298.15 K (kcal/mol): -1508.551088779
Atomization free energy at 298.15 K (kcal/mol): -1388.673651946