Molecule SMILES: CCCN1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.45565, 1.00914, 0.91514
Dipole moment mu (Debye): 1.5759
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1447.4567
Zero-point vibrational energy (Hartree): 0.191766
Internal energy at 0 K (Hartree): -404.333865
Internal energy at 298.15 K (Hartree): -404.323466
Enthalpy at 298.15 K (Hartree): -404.322522
Free energy at 298.15 K (Hartree): -404.369561
Heat capacity at 298.15 K (cal/mol K): 37.403
Atomization energy at 0 K (kcal/mol): -2042.210470248
Atomization energy at 298.15 K (kcal/mol): -2055.2375570881
Atomization enthalpy at 298.15 K (kcal/mol): -2067.685453121
Atomization free energy at 298.15 K (kcal/mol): -1894.990583758