Molecule SMILES: OC1CC11NC=CC1=O
Rotational constants A, B, C (GHz): 2.70441, 1.60225, 1.17096
Dipole moment mu (Debye): 4.2122
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1037.479
Zero-point vibrational energy (Hartree): 0.124765
Internal energy at 0 K (Hartree): -437.8995
Internal energy at 298.15 K (Hartree): -437.891672
Enthalpy at 298.15 K (Hartree): -437.890727
Free energy at 298.15 K (Hartree): -437.931713
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1633.994530442
Atomization energy at 298.15 K (kcal/mol): -1643.3029989481
Atomization enthalpy at 298.15 K (kcal/mol): -1652.192291442
Atomization free energy at 298.15 K (kcal/mol): -1524.445891749