Molecule SMILES: CCC1C2C3N1CC23O
Rotational constants A, B, C (GHz): 4.61224, 1.0725, 0.98733
Dipole moment mu (Debye): 1.0234
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1260.8434
Zero-point vibrational energy (Hartree): 0.170782
Internal energy at 0 K (Hartree): -403.069261
Internal energy at 298.15 K (Hartree): -403.060938
Enthalpy at 298.15 K (Hartree): -403.059994
Free energy at 298.15 K (Hartree): -403.101916
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -1876.511698726
Atomization energy at 298.15 K (kcal/mol): -1889.0643887621
Atomization enthalpy at 298.15 K (kcal/mol): -1900.326292785
Atomization free energy at 298.15 K (kcal/mol): -1740.7545191391