Molecule SMILES: CC12NC1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.29029, 1.57857, 1.40981
Dipole moment mu (Debye): 2.8717
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1028.2164
Zero-point vibrational energy (Hartree): 0.145732
Internal energy at 0 K (Hartree): -439.053283
Internal energy at 298.15 K (Hartree): -439.044499
Enthalpy at 298.15 K (Hartree): -439.043555
Free energy at 298.15 K (Hartree): -439.086626
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1730.1521270751
Atomization energy at 298.15 K (kcal/mol): -1740.637802465
Atomization enthalpy at 298.15 K (kcal/mol): -1750.713714478
Atomization free energy at 298.15 K (kcal/mol): -1607.9416117801