Molecule SMILES: O=C1CN2CC3CC12C3
Rotational constants A, B, C (GHz): 3.33145, 1.60241, 1.33575
Dipole moment mu (Debye): 3.0981
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 980.7525
Zero-point vibrational energy (Hartree): 0.149543
Internal energy at 0 K (Hartree): -401.899856
Internal energy at 298.15 K (Hartree): -401.893104
Enthalpy at 298.15 K (Hartree): -401.89216
Free energy at 298.15 K (Hartree): -401.930772
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1770.551156495
Atomization energy at 298.15 K (kcal/mol): -1782.312557682
Atomization enthalpy at 298.15 K (kcal/mol): -1792.388469695
Atomization free energy at 298.15 K (kcal/mol): -1647.073700529