Molecule SMILES: CC12CNC1=NCC2O
Rotational constants A, B, C (GHz): 2.51869, 1.71136, 1.28068
Dipole moment mu (Debye): 2.2286
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1034.117
Zero-point vibrational energy (Hartree): 0.160478
Internal energy at 0 K (Hartree): -419.181647
Internal energy at 298.15 K (Hartree): -419.173344
Enthalpy at 298.15 K (Hartree): -419.172399
Free energy at 298.15 K (Hartree): -419.213943
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1798.430753856
Atomization energy at 298.15 K (kcal/mol): -1810.106813819
Atomization enthalpy at 298.15 K (kcal/mol): -1820.775094328
Atomization free energy at 298.15 K (kcal/mol): -1668.825672505