Molecule SMILES: CC1CC2=CN=C(O)N12
Rotational constants A, B, C (GHz): 2.73608, 1.63295, 1.08572
Dipole moment mu (Debye): 2.8668
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1094.909
Zero-point vibrational energy (Hartree): 0.137686
Internal energy at 0 K (Hartree): -418.01922
Internal energy at 298.15 K (Hartree): -418.01133
Enthalpy at 298.15 K (Hartree): -418.010385
Free energy at 298.15 K (Hartree): -418.051933
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1696.8489694271
Atomization energy at 298.15 K (kcal/mol): -1707.0070851191
Atomization enthalpy at 298.15 K (kcal/mol): -1716.489373618
Atomization free energy at 298.15 K (kcal/mol): -1580.8765211011