Molecule SMILES: c1cn(c(=O)[nH]1)CCO
Rotational constants A, B, C (GHz): 2.77575, 1.32203, 1.00221
Dipole moment mu (Debye): 2.9799
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1173.9609
Zero-point vibrational energy (Hartree): 0.137147
Internal energy at 0 K (Hartree): -455.195209
Internal energy at 298.15 K (Hartree): -455.186549
Enthalpy at 298.15 K (Hartree): -455.185605
Free energy at 298.15 K (Hartree): -455.229308
Heat capacity at 298.15 K (cal/mol K): 31.715
Atomization energy at 0 K (kcal/mol): -1670.607798065
Atomization energy at 298.15 K (kcal/mol): -1680.282104318
Atomization enthalpy at 298.15 K (kcal/mol): -1689.765020326
Atomization free energy at 298.15 K (kcal/mol): -1555.249053541