Molecule SMILES: C1CC1C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.70874, 1.39732, 1.07634
Dipole moment mu (Debye): 2.3715
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1176.2864
Zero-point vibrational energy (Hartree): 0.170907
Internal energy at 0 K (Hartree): -403.077877
Internal energy at 298.15 K (Hartree): -403.069262
Enthalpy at 298.15 K (Hartree): -403.068318
Free energy at 298.15 K (Hartree): -403.111805
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1881.91831627
Atomization energy at 298.15 K (kcal/mol): -1894.287773678
Atomization enthalpy at 298.15 K (kcal/mol): -1905.549677701
Atomization free energy at 298.15 K (kcal/mol): -1746.9599556401