Molecule SMILES: O=CN1CC2COCC12
Rotational constants A, B, C (GHz): 3.99249, 1.11917, 0.96516
Dipole moment mu (Debye): 3.0573
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1208.2904
Zero-point vibrational energy (Hartree): 0.149707
Internal energy at 0 K (Hartree): -439.092935
Internal energy at 298.15 K (Hartree): -439.085132
Enthalpy at 298.15 K (Hartree): -439.084188
Free energy at 298.15 K (Hartree): -439.126262
Heat capacity at 298.15 K (cal/mol K): 28.609
Atomization energy at 0 K (kcal/mol): -1755.0341139431
Atomization energy at 298.15 K (kcal/mol): -1766.1353756621
Atomization enthalpy at 298.15 K (kcal/mol): -1776.211287675
Atomization free energy at 298.15 K (kcal/mol): -1632.813558504