Molecule SMILES: CC1CC(=O)COC=N1
Rotational constants A, B, C (GHz): 2.29471, 1.58547, 1.00089
Dipole moment mu (Debye): 1.214
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1172.7978
Zero-point vibrational energy (Hartree): 0.147297
Internal energy at 0 K (Hartree): -439.103197
Internal energy at 298.15 K (Hartree): -439.094625
Enthalpy at 298.15 K (Hartree): -439.093681
Free energy at 298.15 K (Hartree): -439.136821
Heat capacity at 298.15 K (cal/mol K): 31.626
Atomization energy at 0 K (kcal/mol): -1761.4736113011
Atomization energy at 298.15 K (kcal/mol): -1772.092318599
Atomization enthalpy at 298.15 K (kcal/mol): -1782.1682306121
Atomization free energy at 298.15 K (kcal/mol): -1639.439426035