Molecule SMILES: CC12CC1(O)C(N2)C#N
Rotational constants A, B, C (GHz): 2.91876, 1.2962, 1.0851
Dipole moment mu (Debye): 4.2253
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1142.7024
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -417.970828
Internal energy at 298.15 K (Hartree): -417.962089
Enthalpy at 298.15 K (Hartree): -417.961145
Free energy at 298.15 K (Hartree): -418.003995
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1666.4825538991
Atomization energy at 298.15 K (kcal/mol): -1676.10791445
Atomization enthalpy at 298.15 K (kcal/mol): -1685.590830458
Atomization free energy at 298.15 K (kcal/mol): -1550.794994659