Molecule SMILES: CN=C1OCC2(C)NC12
Rotational constants A, B, C (GHz): 4.08143, 1.10752, 0.99652
Dipole moment mu (Debye): 3.5428
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1263.022
Zero-point vibrational energy (Hartree): 0.159454
Internal energy at 0 K (Hartree): -419.200159
Internal energy at 298.15 K (Hartree): -419.19135
Enthalpy at 298.15 K (Hartree): -419.190405
Free energy at 298.15 K (Hartree): -419.233747
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1810.047200464
Atomization energy at 298.15 K (kcal/mol): -1821.405740873
Atomization enthalpy at 298.15 K (kcal/mol): -1832.074021382
Atomization free energy at 298.15 K (kcal/mol): -1681.252860741