Molecule SMILES: CC1=C(C)C(=N)ON=C1
Rotational constants A, B, C (GHz): 2.27983, 1.83728, 1.03024
Dipole moment mu (Debye): 3.6958
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 1127.9747
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -418.006687
Internal energy at 298.15 K (Hartree): -417.997821
Enthalpy at 298.15 K (Hartree): -417.996877
Free energy at 298.15 K (Hartree): -418.041276
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -1688.98439913
Atomization energy at 298.15 K (kcal/mol): -1698.530066038
Atomization enthalpy at 298.15 K (kcal/mol): -1708.012982046
Atomization free energy at 298.15 K (kcal/mol): -1574.189157688