Molecule SMILES: OC1CC2NC2C11CO1
Rotational constants A, B, C (GHz): 2.49559, 1.71843, 1.42223
Dipole moment mu (Debye): 2.934
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 981.2439
Zero-point vibrational energy (Hartree): 0.149259
Internal energy at 0 K (Hartree): -439.045867
Internal energy at 298.15 K (Hartree): -439.038476
Enthalpy at 298.15 K (Hartree): -439.037532
Free energy at 298.15 K (Hartree): -439.077445
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1725.498520331
Atomization energy at 298.15 K (kcal/mol): -1736.8583157581
Atomization enthalpy at 298.15 K (kcal/mol): -1746.934227771
Atomization free energy at 298.15 K (kcal/mol): -1602.1804516511