Molecule SMILES: CC1NC11C(C)OC1=N
Rotational constants A, B, C (GHz): 2.20289, 1.59594, 1.08467
Dipole moment mu (Debye): 1.9347
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1167.2275
Zero-point vibrational energy (Hartree): 0.158831
Internal energy at 0 K (Hartree): -419.191471
Internal energy at 298.15 K (Hartree): -419.182498
Enthalpy at 298.15 K (Hartree): -419.181554
Free energy at 298.15 K (Hartree): -419.224971
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1804.595402272
Atomization energy at 298.15 K (kcal/mol): -1815.8510312051
Atomization enthalpy at 298.15 K (kcal/mol): -1826.519939223
Atomization free energy at 298.15 K (kcal/mol): -1675.745841757