Molecule SMILES: CC12CC1(N=CN2)C#N
Rotational constants A, B, C (GHz): 2.60563, 1.68634, 1.26701
Dipole moment mu (Debye): 6.1164
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1004.3072
Zero-point vibrational energy (Hartree): 0.124998
Internal energy at 0 K (Hartree): -396.943853
Internal energy at 298.15 K (Hartree): -396.93586
Enthalpy at 298.15 K (Hartree): -396.934916
Free energy at 298.15 K (Hartree): -396.976092
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1637.627180043
Atomization energy at 298.15 K (kcal/mol): -1646.832109564
Atomization enthalpy at 298.15 K (kcal/mol): -1655.722029567
Atomization free energy at 298.15 K (kcal/mol): -1527.99069009