Molecule SMILES: CCN1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.2981, 1.66153, 1.1101
Dipole moment mu (Debye): 3.5506
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1149.0404
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -403.186767
Internal energy at 298.15 K (Hartree): -403.178236
Enthalpy at 298.15 K (Hartree): -403.177292
Free energy at 298.15 K (Hartree): -403.22042
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1950.24777128
Atomization energy at 298.15 K (kcal/mol): -1962.6699394441
Atomization enthalpy at 298.15 K (kcal/mol): -1973.931843467
Atomization free energy at 298.15 K (kcal/mol): -1815.116845675