Molecule SMILES: CCC12NC3C1OC23C
Rotational constants A, B, C (GHz): 2.73807, 1.35958, 1.29756
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1126.9967
Zero-point vibrational energy (Hartree): 0.169424
Internal energy at 0 K (Hartree): -403.050264
Internal energy at 298.15 K (Hartree): -403.041535
Enthalpy at 298.15 K (Hartree): -403.040591
Free energy at 298.15 K (Hartree): -403.083514
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1864.5909102531
Atomization energy at 298.15 K (kcal/mol): -1876.8888316351
Atomization enthalpy at 298.15 K (kcal/mol): -1888.150735658
Atomization free energy at 298.15 K (kcal/mol): -1729.207098521