Molecule SMILES: CC1CC1C1=NCCO1
Rotational constants A, B, C (GHz): 3.45037, 1.09005, 1.00772
Dipole moment mu (Debye): 0.9344
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1286.6001
Zero-point vibrational energy (Hartree): 0.172212
Internal energy at 0 K (Hartree): -403.162513
Internal energy at 298.15 K (Hartree): -403.153791
Enthalpy at 298.15 K (Hartree): -403.152846
Free energy at 298.15 K (Hartree): -403.196716
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1935.028167994
Atomization energy at 298.15 K (kcal/mol): -1947.3304819391
Atomization enthalpy at 298.15 K (kcal/mol): -1958.591758453
Atomization free energy at 298.15 K (kcal/mol): -1800.242372339