Molecule SMILES: CC1C(C)N1C(=N)C=O
Rotational constants A, B, C (GHz): 2.62607, 1.23539, 0.99379
Dipole moment mu (Debye): 3.6484
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1691
Electronic spatial extent r2 (Bohr^2): 1248.1114
Zero-point vibrational energy (Hartree): 0.157216
Internal energy at 0 K (Hartree): -419.195026
Internal energy at 298.15 K (Hartree): -419.185292
Enthalpy at 298.15 K (Hartree): -419.184348
Free energy at 298.15 K (Hartree): -419.229812
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1806.826196767
Atomization energy at 298.15 K (kcal/mol): -1817.6042913511
Atomization enthalpy at 298.15 K (kcal/mol): -1828.273199369
Atomization free energy at 298.15 K (kcal/mol): -1678.783612826