Molecule SMILES: OC12CC(C1)CC21CN1
Rotational constants A, B, C (GHz): 2.54511, 1.84511, 1.42465
Dipole moment mu (Debye): 2.5997
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 987.7082
Zero-point vibrational energy (Hartree): 0.173116
Internal energy at 0 K (Hartree): -403.113511
Internal energy at 298.15 K (Hartree): -403.10593
Enthalpy at 298.15 K (Hartree): -403.104986
Free energy at 298.15 K (Hartree): -403.144976
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1904.2789719761
Atomization energy at 298.15 K (kcal/mol): -1917.2972736901
Atomization enthalpy at 298.15 K (kcal/mol): -1928.559177713
Atomization free energy at 298.15 K (kcal/mol): -1767.775056679