Molecule SMILES: CCC12CNC1C(=O)O2
Rotational constants A, B, C (GHz): 2.73337, 1.41632, 1.09045
Dipole moment mu (Debye): 5.1699
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1144.8002
Zero-point vibrational energy (Hartree): 0.147597
Internal energy at 0 K (Hartree): -439.08271
Internal energy at 298.15 K (Hartree): -439.074355
Enthalpy at 298.15 K (Hartree): -439.073411
Free energy at 298.15 K (Hartree): -439.115864
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1748.6178344181
Atomization energy at 298.15 K (kcal/mol): -1759.3727111691
Atomization enthalpy at 298.15 K (kcal/mol): -1769.4486231821
Atomization free energy at 298.15 K (kcal/mol): -1626.288719922