Molecule SMILES: CCC1=NCC(CO)O1
Rotational constants A, B, C (GHz): 3.48109, 0.95536, 0.80787
Dipole moment mu (Debye): 0.6964
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1466.1334
Zero-point vibrational energy (Hartree): 0.170984
Internal energy at 0 K (Hartree): -440.311331
Internal energy at 298.15 K (Hartree): -440.301872
Enthalpy at 298.15 K (Hartree): -440.300928
Free energy at 298.15 K (Hartree): -440.34666
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1891.7369495931
Atomization energy at 298.15 K (kcal/mol): -1903.5761618961
Atomization enthalpy at 298.15 K (kcal/mol): -1914.838065919
Atomization free energy at 298.15 K (kcal/mol): -1757.4017054