Molecule SMILES: CN1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.88476, 1.44757, 1.25384
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 984.6133
Zero-point vibrational energy (Hartree): 0.141321
Internal energy at 0 K (Hartree): -363.825038
Internal energy at 298.15 K (Hartree): -363.817335
Enthalpy at 298.15 K (Hartree): -363.816391
Free energy at 298.15 K (Hartree): -363.856959
Heat capacity at 298.15 K (cal/mol K): 28.594
Atomization energy at 0 K (kcal/mol): -1627.450239081
Atomization energy at 298.15 K (kcal/mol): -1637.7256989561
Atomization enthalpy at 298.15 K (kcal/mol): -1647.209242473
Atomization free energy at 298.15 K (kcal/mol): -1513.730548065