Molecule SMILES: CCc1c(nco1)C
Rotational constants A, B, C (GHz): 3.14712, 1.82139, 1.247
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 996.3041
Zero-point vibrational energy (Hartree): 0.142448
Internal energy at 0 K (Hartree): -363.912999
Internal energy at 298.15 K (Hartree): -363.904893
Enthalpy at 298.15 K (Hartree): -363.903949
Free energy at 298.15 K (Hartree): -363.946059
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1682.6465582301
Atomization energy at 298.15 K (kcal/mol): -1692.6691319781
Atomization enthalpy at 298.15 K (kcal/mol): -1702.152675495
Atomization free energy at 298.15 K (kcal/mol): -1569.6415999651