Molecule SMILES: CCn1c(n[nH]c1=O)C
Rotational constants A, B, C (GHz): 2.00342, 1.86317, 1.04835
Dipole moment mu (Debye): 3.181
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1151.7384
Zero-point vibrational energy (Hartree): 0.148294
Internal energy at 0 K (Hartree): -435.327444
Internal energy at 298.15 K (Hartree): -435.318283
Enthalpy at 298.15 K (Hartree): -435.317339
Free energy at 298.15 K (Hartree): -435.362075
Heat capacity at 298.15 K (cal/mol K): 32.838
Atomization energy at 0 K (kcal/mol): -1741.315512185
Atomization energy at 298.15 K (kcal/mol): -1751.563989173
Atomization enthalpy at 298.15 K (kcal/mol): -1761.639901186
Atomization free energy at 298.15 K (kcal/mol): -1619.553038316