Molecule SMILES: CC1CC23COC12CN3
Rotational constants A, B, C (GHz): 2.65437, 1.6878, 1.52541
Dipole moment mu (Debye): 2.3085
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 994.395
Zero-point vibrational energy (Hartree): 0.17142
Internal energy at 0 K (Hartree): -403.055101
Internal energy at 298.15 K (Hartree): -403.047159
Enthalpy at 298.15 K (Hartree): -403.046215
Free energy at 298.15 K (Hartree): -403.087097
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1867.626171286
Atomization energy at 298.15 K (kcal/mol): -1880.4179422511
Atomization enthalpy at 298.15 K (kcal/mol): -1891.679846274
Atomization free energy at 298.15 K (kcal/mol): -1731.4554632681