Molecule SMILES: CCc1c(nco1)CO
Rotational constants A, B, C (GHz): 1.86793, 1.65931, 0.95804
Dipole moment mu (Debye): 1.517
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1239.3308
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -439.120701
Internal energy at 298.15 K (Hartree): -439.11172
Enthalpy at 298.15 K (Hartree): -439.110775
Free energy at 298.15 K (Hartree): -439.155242
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1772.4575288371
Atomization energy at 298.15 K (kcal/mol): -1782.819584954
Atomization enthalpy at 298.15 K (kcal/mol): -1792.894869458
Atomization free energy at 298.15 K (kcal/mol): -1650.9987693241