Molecule SMILES: OC1CC2NC2C11CC1
Rotational constants A, B, C (GHz): 2.45893, 1.69407, 1.4135
Dipole moment mu (Debye): 3.172
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1021.4761
Zero-point vibrational energy (Hartree): 0.173301
Internal energy at 0 K (Hartree): -403.122767
Internal energy at 298.15 K (Hartree): -403.115157
Enthalpy at 298.15 K (Hartree): -403.114213
Free energy at 298.15 K (Hartree): -403.154422
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1910.08719528
Atomization energy at 298.15 K (kcal/mol): -1923.0872992331
Atomization enthalpy at 298.15 K (kcal/mol): -1934.349203256
Atomization free energy at 298.15 K (kcal/mol): -1773.702506693