Molecule SMILES: CC1NC2=NCCC12O
Rotational constants A, B, C (GHz): 2.43434, 1.59216, 1.44381
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1029.9636
Zero-point vibrational energy (Hartree): 0.159982
Internal energy at 0 K (Hartree): -419.183719
Internal energy at 298.15 K (Hartree): -419.175318
Enthalpy at 298.15 K (Hartree): -419.174374
Free energy at 298.15 K (Hartree): -419.216231
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1799.730952504
Atomization energy at 298.15 K (kcal/mol): -1811.345516585
Atomization enthalpy at 298.15 K (kcal/mol): -1822.014424603
Atomization free energy at 298.15 K (kcal/mol): -1670.261413097