Molecule SMILES: COC12CC1C1NC21C
Rotational constants A, B, C (GHz): 2.52017, 1.64602, 1.21085
Dipole moment mu (Debye): 1.2712
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1097.9266
Zero-point vibrational energy (Hartree): 0.169337
Internal energy at 0 K (Hartree): -403.052128
Internal energy at 298.15 K (Hartree): -403.04328
Enthalpy at 298.15 K (Hartree): -403.042336
Free energy at 298.15 K (Hartree): -403.085268
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -1865.760587029
Atomization energy at 298.15 K (kcal/mol): -1877.9838348401
Atomization enthalpy at 298.15 K (kcal/mol): -1889.245738863
Atomization free energy at 298.15 K (kcal/mol): -1730.307749307