Molecule SMILES: OC12CC1OC2CC#N
Rotational constants A, B, C (GHz): 3.73891, 1.01455, 0.91571
Dipole moment mu (Debye): 5.7184
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1258.6395
Zero-point vibrational energy (Hartree): 0.122921
Internal energy at 0 K (Hartree): -437.844457
Internal energy at 298.15 K (Hartree): -437.836064
Enthalpy at 298.15 K (Hartree): -437.835119
Free energy at 298.15 K (Hartree): -437.877905
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1599.4545525551
Atomization energy at 298.15 K (kcal/mol): -1608.4084784761
Atomization enthalpy at 298.15 K (kcal/mol): -1617.29777097
Atomization free energy at 298.15 K (kcal/mol): -1490.680887477