Molecule SMILES: CC1(O)CC(C1)OC=N
Rotational constants A, B, C (GHz): 4.65408, 0.7492, 0.73079
Dipole moment mu (Debye): 4.2862
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1605.2936
Zero-point vibrational energy (Hartree): 0.168676
Internal energy at 0 K (Hartree): -440.273979
Internal energy at 298.15 K (Hartree): -440.264251
Enthalpy at 298.15 K (Hartree): -440.263307
Free energy at 298.15 K (Hartree): -440.30939
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1868.2982334251
Atomization energy at 298.15 K (kcal/mol): -1879.9686458071
Atomization enthalpy at 298.15 K (kcal/mol): -1891.23054983
Atomization free energy at 298.15 K (kcal/mol): -1734.0144449701