Molecule SMILES: CN1CC1C1CCC1=O
Rotational constants A, B, C (GHz): 3.05972, 1.09961, 0.88608
Dipole moment mu (Debye): 2.5521
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1346.1117
Zero-point vibrational energy (Hartree): 0.169559
Internal energy at 0 K (Hartree): -403.120711
Internal energy at 298.15 K (Hartree): -403.11157
Enthalpy at 298.15 K (Hartree): -403.110625
Free energy at 298.15 K (Hartree): -403.155655
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1908.797036776
Atomization energy at 298.15 K (kcal/mol): -1920.83642445
Atomization enthalpy at 298.15 K (kcal/mol): -1932.097700964
Atomization free energy at 298.15 K (kcal/mol): -1774.4762252901