Molecule SMILES: CC1NC1C1CC(=N)O1
Rotational constants A, B, C (GHz): 2.99914, 1.25278, 1.0869
Dipole moment mu (Debye): 3.7188
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1174.1407
Zero-point vibrational energy (Hartree): 0.159915
Internal energy at 0 K (Hartree): -419.178901
Internal energy at 298.15 K (Hartree): -419.170343
Enthalpy at 298.15 K (Hartree): -419.169399
Free energy at 298.15 K (Hartree): -419.212656
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1796.7076141421
Atomization energy at 298.15 K (kcal/mol): -1808.2236593101
Atomization enthalpy at 298.15 K (kcal/mol): -1818.892567328
Atomization free energy at 298.15 K (kcal/mol): -1668.018068422