Molecule SMILES: CC1(C)CC(=N)OCO1
Rotational constants A, B, C (GHz): 2.65934, 1.40864, 1.17896
Dipole moment mu (Debye): 2.2543
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1136.7336
Zero-point vibrational energy (Hartree): 0.170864
Internal energy at 0 K (Hartree): -440.309464
Internal energy at 298.15 K (Hartree): -440.300604
Enthalpy at 298.15 K (Hartree): -440.29966
Free energy at 298.15 K (Hartree): -440.342671
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -1890.56539029
Atomization energy at 298.15 K (kcal/mol): -1902.7804804841
Atomization enthalpy at 298.15 K (kcal/mol): -1914.0423845071
Atomization free energy at 298.15 K (kcal/mol): -1754.8985719991