Molecule SMILES: NC1=C(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.71109, 1.44417, 1.01459
Dipole moment mu (Debye): 4.7766
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1128.1134
Zero-point vibrational energy (Hartree): 0.124531
Internal energy at 0 K (Hartree): -437.891986
Internal energy at 298.15 K (Hartree): -437.884082
Enthalpy at 298.15 K (Hartree): -437.883138
Free energy at 298.15 K (Hartree): -437.924359
Heat capacity at 298.15 K (cal/mol K): 30.114
Atomization energy at 0 K (kcal/mol): -1629.279427816
Atomization energy at 298.15 K (kcal/mol): -1638.540205638
Atomization enthalpy at 298.15 K (kcal/mol): -1647.430125641
Atomization free energy at 298.15 K (kcal/mol): -1519.831190563