Molecule SMILES: CCCn1cn[nH]c1=O
Rotational constants A, B, C (GHz): 3.40223, 1.04435, 0.85457
Dipole moment mu (Debye): 2.7473
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1364.0287
Zero-point vibrational energy (Hartree): 0.149045
Internal energy at 0 K (Hartree): -435.316406
Internal energy at 298.15 K (Hartree): -435.307482
Enthalpy at 298.15 K (Hartree): -435.306538
Free energy at 298.15 K (Hartree): -435.351434
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1734.389067843
Atomization energy at 298.15 K (kcal/mol): -1744.786264464
Atomization enthalpy at 298.15 K (kcal/mol): -1754.862176477
Atomization free energy at 298.15 K (kcal/mol): -1612.875715047