Molecule SMILES: O=CCN1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.42827, 1.01438, 0.98328
Dipole moment mu (Debye): 3.1203
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1236.2401
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -401.876592
Internal energy at 298.15 K (Hartree): -401.868923
Enthalpy at 298.15 K (Hartree): -401.867979
Free energy at 298.15 K (Hartree): -401.909676
Heat capacity at 298.15 K (cal/mol K): 29.236
Atomization energy at 0 K (kcal/mol): -1755.952787119
Atomization energy at 298.15 K (kcal/mol): -1767.138762553
Atomization enthalpy at 298.15 K (kcal/mol): -1777.214674566
Atomization free energy at 298.15 K (kcal/mol): -1633.835770665