Molecule SMILES: C1OC2C3C4CC12CN34
Rotational constants A, B, C (GHz): 3.37668, 1.86443, 1.73072
Dipole moment mu (Debye): 2.3608
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 854.2416
Zero-point vibrational energy (Hartree): 0.151837
Internal energy at 0 K (Hartree): -401.881951
Internal energy at 298.15 K (Hartree): -401.876081
Enthalpy at 298.15 K (Hartree): -401.875137
Free energy at 298.15 K (Hartree): -401.911774
Heat capacity at 298.15 K (cal/mol K): 25.696
Atomization energy at 0 K (kcal/mol): -1759.3156078501
Atomization energy at 298.15 K (kcal/mol): -1771.6304719751
Atomization enthalpy at 298.15 K (kcal/mol): -1781.706383988
Atomization free energy at 298.15 K (kcal/mol): -1635.152284547