Molecule SMILES: CCc1c([nH]cn1)C=O
Rotational constants A, B, C (GHz): 2.50353, 1.32407, 0.91581
Dipole moment mu (Debye): 1.0273
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1260.0717
Zero-point vibrational energy (Hartree): 0.13724
Internal energy at 0 K (Hartree): -418.07553
Internal energy at 298.15 K (Hartree): -418.06706
Enthalpy at 298.15 K (Hartree): -418.066115
Free energy at 298.15 K (Hartree): -418.109518
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1732.1840012171
Atomization energy at 298.15 K (kcal/mol): -1741.9781616891
Atomization enthalpy at 298.15 K (kcal/mol): -1751.4604501881
Atomization free energy at 298.15 K (kcal/mol): -1617.011626866