Molecule SMILES: CC1C2OC2C1C(N)=O
Rotational constants A, B, C (GHz): 2.54793, 1.54757, 1.17184
Dipole moment mu (Debye): 4.626
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1082.9608
Zero-point vibrational energy (Hartree): 0.146472
Internal energy at 0 K (Hartree): -439.076799
Internal energy at 298.15 K (Hartree): -439.067854
Enthalpy at 298.15 K (Hartree): -439.066909
Free energy at 298.15 K (Hartree): -439.110952
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1744.9086287191
Atomization energy at 298.15 K (kcal/mol): -1755.2932751601
Atomization enthalpy at 298.15 K (kcal/mol): -1765.368559664
Atomization free energy at 298.15 K (kcal/mol): -1623.206395714