Molecule SMILES: CC1CC2=NC=C(O)N12
Rotational constants A, B, C (GHz): 2.66557, 1.65314, 1.07199
Dipole moment mu (Debye): 2.982
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1102.4529
Zero-point vibrational energy (Hartree): 0.136959
Internal energy at 0 K (Hartree): -418.010061
Internal energy at 298.15 K (Hartree): -418.001953
Enthalpy at 298.15 K (Hartree): -418.001009
Free energy at 298.15 K (Hartree): -418.042859
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1691.1016144961
Atomization energy at 298.15 K (kcal/mol): -1701.1229332261
Atomization enthalpy at 298.15 K (kcal/mol): -1710.6058492341
Atomization free energy at 298.15 K (kcal/mol): -1575.1825044351