Molecule SMILES: O=CNC1CCC11CC1
Rotational constants A, B, C (GHz): 2.64699, 1.16528, 0.96311
Dipole moment mu (Debye): 3.6206
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1294.3936
Zero-point vibrational energy (Hartree): 0.171392
Internal energy at 0 K (Hartree): -403.15192
Internal energy at 298.15 K (Hartree): -403.143068
Enthalpy at 298.15 K (Hartree): -403.142124
Free energy at 298.15 K (Hartree): -403.186344
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1928.380965157
Atomization energy at 298.15 K (kcal/mol): -1940.6017029321
Atomization enthalpy at 298.15 K (kcal/mol): -1951.863606955
Atomization free energy at 298.15 K (kcal/mol): -1793.733848991