Molecule SMILES: C1CC2COCC22NC12
Rotational constants A, B, C (GHz): 2.80693, 1.7415, 1.30414
Dipole moment mu (Debye): 1.202
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1016.6292
Zero-point vibrational energy (Hartree): 0.174711
Internal energy at 0 K (Hartree): -403.137308
Internal energy at 298.15 K (Hartree): -403.130004
Enthalpy at 298.15 K (Hartree): -403.129059
Free energy at 298.15 K (Hartree): -403.169003
Heat capacity at 298.15 K (cal/mol K): 29.326
Atomization energy at 0 K (kcal/mol): -1919.2118036491
Atomization energy at 298.15 K (kcal/mol): -1932.403925356
Atomization enthalpy at 298.15 K (kcal/mol): -1943.66520187
Atomization free energy at 298.15 K (kcal/mol): -1782.852215422