Molecule SMILES: CC1=C(C)C(=N)ON=N1
Rotational constants A, B, C (GHz): 2.32487, 1.84861, 1.04298
Dipole moment mu (Debye): 3.0379
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1102.2
Zero-point vibrational energy (Hartree): 0.121887
Internal energy at 0 K (Hartree): -434.041286
Internal energy at 298.15 K (Hartree): -434.03228
Enthalpy at 298.15 K (Hartree): -434.031336
Free energy at 298.15 K (Hartree): -434.076749
Heat capacity at 298.15 K (cal/mol K): 31.744
Atomization energy at 0 K (kcal/mol): -1562.0914116771
Atomization energy at 298.15 K (kcal/mol): -1570.6600470721
Atomization enthalpy at 298.15 K (kcal/mol): -1579.5499670751
Atomization free energy at 298.15 K (kcal/mol): -1454.2219870681