Molecule SMILES: O=C1CCN2C3CC3C12
Rotational constants A, B, C (GHz): 2.75499, 1.77841, 1.38581
Dipole moment mu (Debye): 2.3962
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 968.0398
Zero-point vibrational energy (Hartree): 0.149177
Internal energy at 0 K (Hartree): -401.921251
Internal energy at 298.15 K (Hartree): -401.914064
Enthalpy at 298.15 K (Hartree): -401.91312
Free energy at 298.15 K (Hartree): -401.953129
Heat capacity at 298.15 K (cal/mol K): 28.496
Atomization energy at 0 K (kcal/mol): -1783.97671155
Atomization energy at 298.15 K (kcal/mol): -1795.4651463221
Atomization enthalpy at 298.15 K (kcal/mol): -1805.541058335
Atomization free energy at 298.15 K (kcal/mol): -1661.1029192421