Molecule SMILES: CCC(O)C1CN1
Rotational constants A, B, C (GHz): 5.31568, 1.55287, 1.31514
Dipole moment mu (Debye): 1.6872
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 950.053
Zero-point vibrational energy (Hartree): 0.159414
Internal energy at 0 K (Hartree): -326.948771
Internal energy at 298.15 K (Hartree): -326.940517
Enthalpy at 298.15 K (Hartree): -326.939573
Free energy at 298.15 K (Hartree): -326.981511
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1608.5992412121
Atomization energy at 298.15 K (kcal/mol): -1619.416868863
Atomization enthalpy at 298.15 K (kcal/mol): -1629.494035894
Atomization free energy at 298.15 K (kcal/mol): -1491.1496367