Molecule SMILES: OC1CC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.0962, 1.35458, 1.0718
Dipole moment mu (Debye): 3.3357
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1119.3075
Zero-point vibrational energy (Hartree): 0.149738
Internal energy at 0 K (Hartree): -439.11718
Internal energy at 298.15 K (Hartree): -439.109316
Enthalpy at 298.15 K (Hartree): -439.108371
Free energy at 298.15 K (Hartree): -439.149745
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1770.2480696481
Atomization energy at 298.15 K (kcal/mol): -1781.3110533181
Atomization enthalpy at 298.15 K (kcal/mol): -1791.386337822
Atomization free energy at 298.15 K (kcal/mol): -1647.549352351