Molecule SMILES: CC1N(C)CCOC1=N
Rotational constants A, B, C (GHz): 2.18272, 1.74524, 1.02446
Dipole moment mu (Debye): 3.0048
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1193.0504
Zero-point vibrational energy (Hartree): 0.183643
Internal energy at 0 K (Hartree): -420.411919
Internal energy at 298.15 K (Hartree): -420.402943
Enthalpy at 298.15 K (Hartree): -420.401999
Free energy at 298.15 K (Hartree): -420.445658
Heat capacity at 298.15 K (cal/mol K): 34.135
Atomization energy at 0 K (kcal/mol): -1942.5858863901
Atomization energy at 298.15 K (kcal/mol): -1955.6167382841
Atomization enthalpy at 298.15 K (kcal/mol): -1967.471638312
Atomization free energy at 298.15 K (kcal/mol): -1800.515338754