Molecule SMILES: CC(=O)n1cnc(n1)O
Rotational constants A, B, C (GHz): 4.19765, 1.16225, 0.91532
Dipole moment mu (Debye): 0.5344
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1183.4209
Zero-point vibrational energy (Hartree): 0.101466
Internal energy at 0 K (Hartree): -470.063464
Internal energy at 298.15 K (Hartree): -470.055571
Enthalpy at 298.15 K (Hartree): -470.054627
Free energy at 298.15 K (Hartree): -470.096346
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1439.67507343
Atomization energy at 298.15 K (kcal/mol): -1447.164393345
Atomization enthalpy at 298.15 K (kcal/mol): -1454.868321338
Atomization free energy at 298.15 K (kcal/mol): -1343.300986192