Molecule SMILES: CC1=C(C)N=CC(=N)O1
Rotational constants A, B, C (GHz): 2.88315, 1.47797, 0.98903
Dipole moment mu (Debye): 2.3152
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 1176.172
Zero-point vibrational energy (Hartree): 0.135384
Internal energy at 0 K (Hartree): -418.041014
Internal energy at 298.15 K (Hartree): -418.032268
Enthalpy at 298.15 K (Hartree): -418.031324
Free energy at 298.15 K (Hartree): -418.074924
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1710.5249005731
Atomization energy at 298.15 K (kcal/mol): -1720.1458685611
Atomization enthalpy at 298.15 K (kcal/mol): -1729.628784569
Atomization free energy at 298.15 K (kcal/mol): -1595.3035805201