Molecule SMILES: CCc1[nH]c(=O)ccn1
Rotational constants A, B, C (GHz): 3.72502, 1.1431, 0.88418
Dipole moment mu (Debye): 3.0129
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1284.2861
Zero-point vibrational energy (Hartree): 0.137907
Internal energy at 0 K (Hartree): -418.092697
Internal energy at 298.15 K (Hartree): -418.084549
Enthalpy at 298.15 K (Hartree): -418.083604
Free energy at 298.15 K (Hartree): -418.12614
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1742.95644822
Atomization energy at 298.15 K (kcal/mol): -1752.9526665901
Atomization enthalpy at 298.15 K (kcal/mol): -1762.434955089
Atomization free energy at 298.15 K (kcal/mol): -1627.4420814641