Molecule SMILES: O=CNC1CC11CCC1
Rotational constants A, B, C (GHz): 2.42424, 1.45433, 1.09353
Dipole moment mu (Debye): 3.3024
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1170.5078
Zero-point vibrational energy (Hartree): 0.171217
Internal energy at 0 K (Hartree): -403.148274
Internal energy at 298.15 K (Hartree): -403.139426
Enthalpy at 298.15 K (Hartree): -403.138482
Free energy at 298.15 K (Hartree): -403.182283
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1926.093067343
Atomization energy at 298.15 K (kcal/mol): -1938.3163151541
Atomization enthalpy at 298.15 K (kcal/mol): -1949.578219177
Atomization free energy at 298.15 K (kcal/mol): -1791.185534942