Molecule SMILES: CC1C2OC1C2C(N)=O
Rotational constants A, B, C (GHz): 3.44901, 1.16822, 0.9876
Dipole moment mu (Debye): 2.8524
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1222.4898
Zero-point vibrational energy (Hartree): 0.146678
Internal energy at 0 K (Hartree): -439.046297
Internal energy at 298.15 K (Hartree): -439.037459
Enthalpy at 298.15 K (Hartree): -439.036514
Free energy at 298.15 K (Hartree): -439.080775
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1725.7683492011
Atomization energy at 298.15 K (kcal/mol): -1736.2201391051
Atomization enthalpy at 298.15 K (kcal/mol): -1746.295423609
Atomization free energy at 298.15 K (kcal/mol): -1604.2700566211