Molecule SMILES: C1CC(C1)N(C=N)C=O
Rotational constants A, B, C (GHz): 2.36561, 1.22242, 0.9248
Dipole moment mu (Debye): 4.0496
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1309.3695
Zero-point vibrational energy (Hartree): 0.160266
Internal energy at 0 K (Hartree): -419.221518
Internal energy at 298.15 K (Hartree): -419.212675
Enthalpy at 298.15 K (Hartree): -419.211731
Free energy at 298.15 K (Hartree): -419.255771
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1823.450165195
Atomization energy at 298.15 K (kcal/mol): -1834.787370298
Atomization enthalpy at 298.15 K (kcal/mol): -1845.456278316
Atomization free energy at 298.15 K (kcal/mol): -1695.073118957