Molecule SMILES: NC1=NC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.89071, 1.61098, 1.18075
Dipole moment mu (Debye): 0.6299
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1044.6301
Zero-point vibrational energy (Hartree): 0.137952
Internal energy at 0 K (Hartree): -418.039744
Internal energy at 298.15 K (Hartree): -418.031961
Enthalpy at 298.15 K (Hartree): -418.031017
Free energy at 298.15 K (Hartree): -418.072215
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1709.727964143
Atomization energy at 298.15 K (kcal/mol): -1719.9532232981
Atomization enthalpy at 298.15 K (kcal/mol): -1729.436139306
Atomization free energy at 298.15 K (kcal/mol): -1593.603658639