Molecule SMILES: CC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 3.22736, 2.09108, 1.77822
Dipole moment mu (Debye): 1.8307
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 823.9798
Zero-point vibrational energy (Hartree): 0.141582
Internal energy at 0 K (Hartree): -363.7627
Internal energy at 298.15 K (Hartree): -363.75549
Enthalpy at 298.15 K (Hartree): -363.754545
Free energy at 298.15 K (Hartree): -363.793713
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1588.332583039
Atomization energy at 298.15 K (kcal/mol): -1598.9174048511
Atomization enthalpy at 298.15 K (kcal/mol): -1608.400320859
Atomization free energy at 298.15 K (kcal/mol): -1474.0431138511