Molecule SMILES: CC12CC(C1O)C21CN1
Rotational constants A, B, C (GHz): 2.68712, 1.43453, 1.26855
Dipole moment mu (Debye): 1.4243
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1095.6797
Zero-point vibrational energy (Hartree): 0.170479
Internal energy at 0 K (Hartree): -403.0651
Internal energy at 298.15 K (Hartree): -403.056477
Enthalpy at 298.15 K (Hartree): -403.055533
Free energy at 298.15 K (Hartree): -403.097741
Heat capacity at 298.15 K (cal/mol K): 33.923
Atomization energy at 0 K (kcal/mol): -1873.900633777
Atomization energy at 298.15 K (kcal/mol): -1886.265071113
Atomization enthalpy at 298.15 K (kcal/mol): -1897.526975136
Atomization free energy at 298.15 K (kcal/mol): -1738.134669064