Molecule SMILES: CC(C)c1ncno1
Rotational constants A, B, C (GHz): 4.47107, 1.4374, 1.42756
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2841
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 951.6344
Zero-point vibrational energy (Hartree): 0.130912
Internal energy at 0 K (Hartree): -379.936687
Internal energy at 298.15 K (Hartree): -379.928986
Enthalpy at 298.15 K (Hartree): -379.928042
Free energy at 298.15 K (Hartree): -379.969576
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1548.906820078
Atomization energy at 298.15 K (kcal/mol): -1558.2943547181
Atomization enthalpy at 298.15 K (kcal/mol): -1567.18490223
Atomization free energy at 298.15 K (kcal/mol): -1442.1719317411