Molecule SMILES: OC12CC(CC1)C21CN1
Rotational constants A, B, C (GHz): 2.32647, 1.85164, 1.49588
Dipole moment mu (Debye): 2.4627
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 989.5672
Zero-point vibrational energy (Hartree): 0.172779
Internal energy at 0 K (Hartree): -403.108586
Internal energy at 298.15 K (Hartree): -403.100739
Enthalpy at 298.15 K (Hartree): -403.099795
Free energy at 298.15 K (Hartree): -403.140343
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1901.1884901511
Atomization energy at 298.15 K (kcal/mol): -1914.039874471
Atomization enthalpy at 298.15 K (kcal/mol): -1925.301778494
Atomization free energy at 298.15 K (kcal/mol): -1764.867807482