Molecule SMILES: CCC1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.4656, 1.40805, 1.06045
Dipole moment mu (Debye): 1.558
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1206.7361
Zero-point vibrational energy (Hartree): 0.170402
Internal energy at 0 K (Hartree): -403.078087
Internal energy at 298.15 K (Hartree): -403.069492
Enthalpy at 298.15 K (Hartree): -403.068547
Free energy at 298.15 K (Hartree): -403.111447
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1882.05009316
Atomization energy at 298.15 K (kcal/mol): -1894.4321007481
Atomization enthalpy at 298.15 K (kcal/mol): -1905.693377262
Atomization free energy at 298.15 K (kcal/mol): -1746.735307418