Molecule SMILES: OC12CC1NC=C2C=O
Rotational constants A, B, C (GHz): 2.83933, 1.61996, 1.17326
Dipole moment mu (Debye): 5.6045
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 1024.2502
Zero-point vibrational energy (Hartree): 0.124342
Internal energy at 0 K (Hartree): -437.891754
Internal energy at 298.15 K (Hartree): -437.883885
Enthalpy at 298.15 K (Hartree): -437.882941
Free energy at 298.15 K (Hartree): -437.923879
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1629.133845728
Atomization energy at 298.15 K (kcal/mol): -1638.4165863651
Atomization enthalpy at 298.15 K (kcal/mol): -1647.306506368
Atomization free energy at 298.15 K (kcal/mol): -1519.529986243