Molecule SMILES: CCC1COCC2NC12
Rotational constants A, B, C (GHz): 2.90557, 1.25326, 0.9712
Dipole moment mu (Debye): 1.98
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1287.8806
Zero-point vibrational energy (Hartree): 0.196486
Internal energy at 0 K (Hartree): -404.330745
Internal energy at 298.15 K (Hartree): -404.322109
Enthalpy at 298.15 K (Hartree): -404.321164
Free energy at 298.15 K (Hartree): -404.364098
Heat capacity at 298.15 K (cal/mol K): 33.459
Atomization energy at 0 K (kcal/mol): -2040.252642168
Atomization energy at 298.15 K (kcal/mol): -2054.3860273751
Atomization enthalpy at 298.15 K (kcal/mol): -2066.833295899
Atomization free energy at 298.15 K (kcal/mol): -1891.562502091