Molecule SMILES: O=CC1OCC11CN1
Rotational constants A, B, C (GHz): 2.88835, 2.07754, 1.38501
Dipole moment mu (Debye): 1.0784
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 878.7395
Zero-point vibrational energy (Hartree): 0.117729
Internal energy at 0 K (Hartree): -399.748037
Internal energy at 298.15 K (Hartree): -399.740541
Enthalpy at 298.15 K (Hartree): -399.739597
Free energy at 298.15 K (Hartree): -399.780503
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1442.7981857231
Atomization energy at 298.15 K (kcal/mol): -1451.425806964
Atomization enthalpy at 298.15 K (kcal/mol): -1459.723358471
Atomization free energy at 298.15 K (kcal/mol): -1342.535425212