Molecule SMILES: NC(=O)CC12CC(C1)O2
Rotational constants A, B, C (GHz): 3.86358, 1.10396, 1.016
Dipole moment mu (Debye): 3.6642
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1198.5804
Zero-point vibrational energy (Hartree): 0.147631
Internal energy at 0 K (Hartree): -439.057378
Internal energy at 298.15 K (Hartree): -439.049193
Enthalpy at 298.15 K (Hartree): -439.048248
Free energy at 298.15 K (Hartree): -439.090656
Heat capacity at 298.15 K (cal/mol K): 31.612
Atomization energy at 0 K (kcal/mol): -1732.7217764301
Atomization energy at 298.15 K (kcal/mol): -1743.583329711
Atomization enthalpy at 298.15 K (kcal/mol): -1753.658614215
Atomization free energy at 298.15 K (kcal/mol): -1610.4704730501