Molecule SMILES: C1CC11OCCC2NC12
Rotational constants A, B, C (GHz): 2.78825, 1.64181, 1.24555
Dipole moment mu (Debye): 2.475
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1063.3042
Zero-point vibrational energy (Hartree): 0.173224
Internal energy at 0 K (Hartree): -403.111809
Internal energy at 298.15 K (Hartree): -403.10426
Enthalpy at 298.15 K (Hartree): -403.103316
Free energy at 298.15 K (Hartree): -403.143583
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1903.2109516581
Atomization energy at 298.15 K (kcal/mol): -1916.2493336601
Atomization enthalpy at 298.15 K (kcal/mol): -1927.511237683
Atomization free energy at 298.15 K (kcal/mol): -1766.900936642