Molecule SMILES: OC(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 4.39574, 1.26026, 1.11334
Dipole moment mu (Debye): 2.8341
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1114.3696
Zero-point vibrational energy (Hartree): 0.165739
Internal energy at 0 K (Hartree): -365.014844
Internal energy at 298.15 K (Hartree): -365.006386
Enthalpy at 298.15 K (Hartree): -365.005442
Free energy at 298.15 K (Hartree): -365.04813
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1746.212592421
Atomization energy at 298.15 K (kcal/mol): -1757.791388489
Atomization enthalpy at 298.15 K (kcal/mol): -1768.460924016
Atomization free energy at 298.15 K (kcal/mol): -1619.9784894181