Molecule SMILES: CCC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 3.56445, 1.14057, 0.91828
Dipole moment mu (Debye): 1.7443
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1274.315
Zero-point vibrational energy (Hartree): 0.137043
Internal energy at 0 K (Hartree): -418.053074
Internal energy at 298.15 K (Hartree): -418.044895
Enthalpy at 298.15 K (Hartree): -418.043951
Free energy at 298.15 K (Hartree): -418.086315
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1718.092659113
Atomization energy at 298.15 K (kcal/mol): -1728.0694247041
Atomization enthalpy at 298.15 K (kcal/mol): -1737.552340712
Atomization free energy at 298.15 K (kcal/mol): -1602.4515355391