Molecule SMILES: O=CNC12CCC1CC2
Rotational constants A, B, C (GHz): 3.07208, 1.26318, 1.12242
Dipole moment mu (Debye): 3.6101
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1166.6926
Zero-point vibrational energy (Hartree): 0.171587
Internal energy at 0 K (Hartree): -403.149991
Internal energy at 298.15 K (Hartree): -403.141333
Enthalpy at 298.15 K (Hartree): -403.140389
Free energy at 298.15 K (Hartree): -403.184477
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1927.170500296
Atomization energy at 298.15 K (kcal/mol): -1939.512974817
Atomization enthalpy at 298.15 K (kcal/mol): -1950.77487884
Atomization free energy at 298.15 K (kcal/mol): -1792.5622896881