Molecule SMILES: CCCC12NC3C1OC23
Rotational constants A, B, C (GHz): 3.80144, 1.01207, 0.91881
Dipole moment mu (Debye): 1.5926
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1352.7814
Zero-point vibrational energy (Hartree): 0.170238
Internal energy at 0 K (Hartree): -403.037344
Internal energy at 298.15 K (Hartree): -403.028946
Enthalpy at 298.15 K (Hartree): -403.028001
Free energy at 298.15 K (Hartree): -403.070962
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1856.4834939731
Atomization energy at 298.15 K (kcal/mol): -1868.9891208341
Atomization enthalpy at 298.15 K (kcal/mol): -1880.250397348
Atomization free energy at 298.15 K (kcal/mol): -1721.330605553