Molecule SMILES: CCN1CC2CC2C1=O
Rotational constants A, B, C (GHz): 2.65966, 1.40418, 1.09296
Dipole moment mu (Debye): 3.6635
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1184.6654
Zero-point vibrational energy (Hartree): 0.172574
Internal energy at 0 K (Hartree): -403.18851
Internal energy at 298.15 K (Hartree): -403.179984
Enthalpy at 298.15 K (Hartree): -403.17904
Free energy at 298.15 K (Hartree): -403.22215
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1951.341519467
Atomization energy at 298.15 K (kcal/mol): -1963.7668251761
Atomization enthalpy at 298.15 K (kcal/mol): -1975.028729199
Atomization free energy at 298.15 K (kcal/mol): -1816.202436245