Molecule SMILES: CCN(C)c1cnon1
Rotational constants A, B, C (GHz): 3.14287, 1.19521, 0.9586
Dipole moment mu (Debye): 4.8766
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1246.0905
Zero-point vibrational energy (Hartree): 0.14728
Internal energy at 0 K (Hartree): -435.220296
Internal energy at 298.15 K (Hartree): -435.21136
Enthalpy at 298.15 K (Hartree): -435.210415
Free energy at 298.15 K (Hartree): -435.254674
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1674.079177853
Atomization energy at 298.15 K (kcal/mol): -1684.468844366
Atomization enthalpy at 298.15 K (kcal/mol): -1694.54412887
Atomization free energy at 298.15 K (kcal/mol): -1552.157944207