Molecule SMILES: CCc1[nH]c(cn1)C=O
Rotational constants A, B, C (GHz): 5.82236, 0.83789, 0.7629
Dipole moment mu (Debye): 4.9303
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1476.8423
Zero-point vibrational energy (Hartree): 0.136708
Internal energy at 0 K (Hartree): -418.071662
Internal energy at 298.15 K (Hartree): -418.062987
Enthalpy at 298.15 K (Hartree): -418.062043
Free energy at 298.15 K (Hartree): -418.106508
Heat capacity at 298.15 K (cal/mol K): 30.755
Atomization energy at 0 K (kcal/mol): -1729.756796405
Atomization energy at 298.15 K (kcal/mol): -1739.4223175321
Atomization enthalpy at 298.15 K (kcal/mol): -1748.90523354
Atomization free energy at 298.15 K (kcal/mol): -1615.1228247761