Molecule SMILES: CCC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.35259, 1.13727, 0.90648
Dipole moment mu (Debye): 3.9504
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1289.3423
Zero-point vibrational energy (Hartree): 0.136003
Internal energy at 0 K (Hartree): -417.999258
Internal energy at 298.15 K (Hartree): -417.990918
Enthalpy at 298.15 K (Hartree): -417.989973
Free energy at 298.15 K (Hartree): -418.032768
Heat capacity at 298.15 K (cal/mol K): 30.817
Atomization energy at 0 K (kcal/mol): -1684.322634769
Atomization energy at 298.15 K (kcal/mol): -1694.1983714111
Atomization enthalpy at 298.15 K (kcal/mol): -1703.6806599101
Atomization free energy at 298.15 K (kcal/mol): -1568.850311116