Molecule SMILES: CC12CC1C1OC21C#N
Rotational constants A, B, C (GHz): 2.74166, 1.65831, 1.19947
Dipole moment mu (Debye): 4.2747
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1024.6961
Zero-point vibrational energy (Hartree): 0.12305
Internal energy at 0 K (Hartree): -400.685191
Internal energy at 298.15 K (Hartree): -400.677362
Enthalpy at 298.15 K (Hartree): -400.676418
Free energy at 298.15 K (Hartree): -400.717318
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1636.189556924
Atomization energy at 298.15 K (kcal/mol): -1645.4980254301
Atomization enthalpy at 298.15 K (kcal/mol): -1654.387945433
Atomization free energy at 298.15 K (kcal/mol): -1526.842976129