Molecule SMILES: CCCn1c(=O)onn1
Rotational constants A, B, C (GHz): 3.43084, 1.04525, 0.85226
Dipole moment mu (Debye): 3.8706
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1337.8684
Zero-point vibrational energy (Hartree): 0.123545
Internal energy at 0 K (Hartree): -471.193724
Internal energy at 298.15 K (Hartree): -471.185164
Enthalpy at 298.15 K (Hartree): -471.18422
Free energy at 298.15 K (Hartree): -471.228465
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1521.071775856
Atomization energy at 298.15 K (kcal/mol): -1529.919652756
Atomization enthalpy at 298.15 K (kcal/mol): -1538.809572759
Atomization free energy at 298.15 K (kcal/mol): -1412.493266077