Molecule SMILES: OC1(CC1)C1CN1
Rotational constants A, B, C (GHz): 5.12879, 2.02727, 1.87616
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 741.0097
Zero-point vibrational energy (Hartree): 0.13684
Internal energy at 0 K (Hartree): -325.726991
Internal energy at 298.15 K (Hartree): -325.719978
Enthalpy at 298.15 K (Hartree): -325.719034
Free energy at 298.15 K (Hartree): -325.757821
Heat capacity at 298.15 K (cal/mol K): 26.657
Atomization energy at 0 K (kcal/mol): -1469.772915106
Atomization energy at 298.15 K (kcal/mol): -1479.592175938
Atomization enthalpy at 298.15 K (kcal/mol): -1488.483350959
Atomization free energy at 298.15 K (kcal/mol): -1364.495730176