Molecule SMILES: CC12COC1CC(=O)N2
Rotational constants A, B, C (GHz): 2.70752, 1.51762, 1.24328
Dipole moment mu (Debye): 3.9831
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1057.5969
Zero-point vibrational energy (Hartree): 0.14844
Internal energy at 0 K (Hartree): -439.12099
Internal energy at 298.15 K (Hartree): -439.113003
Enthalpy at 298.15 K (Hartree): -439.112059
Free energy at 298.15 K (Hartree): -439.153599
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1772.6388789381
Atomization energy at 298.15 K (kcal/mol): -1783.624679001
Atomization enthalpy at 298.15 K (kcal/mol): -1793.700591014
Atomization free energy at 298.15 K (kcal/mol): -1649.967772037