Molecule SMILES: O=C1C2CCC2C11CN1
Rotational constants A, B, C (GHz): 2.5623, 1.70432, 1.22815
Dipole moment mu (Debye): 2.1984
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1043.7317
Zero-point vibrational energy (Hartree): 0.148628
Internal energy at 0 K (Hartree): -401.911988
Internal energy at 298.15 K (Hartree): -401.904249
Enthalpy at 298.15 K (Hartree): -401.903304
Free energy at 298.15 K (Hartree): -401.944509
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1778.1640956831
Atomization energy at 298.15 K (kcal/mol): -1789.3061454871
Atomization enthalpy at 298.15 K (kcal/mol): -1799.381429991
Atomization free energy at 298.15 K (kcal/mol): -1655.693791662