Molecule SMILES: CC1C2N1C1CCC21O
Rotational constants A, B, C (GHz): 2.90136, 1.42057, 1.2074
Dipole moment mu (Debye): 2.2256
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1120.0434
Zero-point vibrational energy (Hartree): 0.170345
Internal energy at 0 K (Hartree): -403.078839
Internal energy at 298.15 K (Hartree): -403.070571
Enthalpy at 298.15 K (Hartree): -403.069627
Free energy at 298.15 K (Hartree): -403.110982
Heat capacity at 298.15 K (cal/mol K): 33.289
Atomization energy at 0 K (kcal/mol): -1882.5219799281
Atomization energy at 298.15 K (kcal/mol): -1895.109182959
Atomization enthalpy at 298.15 K (kcal/mol): -1906.371086982
Atomization free energy at 298.15 K (kcal/mol): -1746.443515733