Molecule SMILES: CCCc1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.58152, 0.84291, 0.74585
Dipole moment mu (Debye): 3.0705
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1516.228
Zero-point vibrational energy (Hartree): 0.136237
Internal energy at 0 K (Hartree): -455.199585
Internal energy at 298.15 K (Hartree): -455.190809
Enthalpy at 298.15 K (Hartree): -455.189865
Free energy at 298.15 K (Hartree): -455.234023
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1673.353777449
Atomization energy at 298.15 K (kcal/mol): -1682.955292658
Atomization enthalpy at 298.15 K (kcal/mol): -1692.4382086661
Atomization free energy at 298.15 K (kcal/mol): -1558.207758476