Molecule SMILES: CCc1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.98475, 1.43754, 1.18853
Dipole moment mu (Debye): 3.0087
Isotropic polarizability alpha (Bohr^3): 59.65
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 984.6211
Zero-point vibrational energy (Hartree): 0.107881
Internal energy at 0 K (Hartree): -415.910716
Internal energy at 298.15 K (Hartree): -415.903307
Enthalpy at 298.15 K (Hartree): -415.902362
Free energy at 298.15 K (Hartree): -415.942906
Heat capacity at 298.15 K (cal/mol K): 26.303
Atomization energy at 0 K (kcal/mol): -1396.27655099
Atomization energy at 298.15 K (kcal/mol): -1404.069585261
Atomization enthalpy at 298.15 K (kcal/mol): -1411.773513254
Atomization free energy at 298.15 K (kcal/mol): -1302.217971962