Molecule SMILES: CCN1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.3763, 1.46114, 1.20041
Dipole moment mu (Debye): 2.6317
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1049.1738
Zero-point vibrational energy (Hartree): 0.141409
Internal energy at 0 K (Hartree): -401.016868
Internal energy at 298.15 K (Hartree): -401.008121
Enthalpy at 298.15 K (Hartree): -401.007176
Free energy at 298.15 K (Hartree): -401.050919
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1611.149437788
Atomization energy at 298.15 K (kcal/mol): -1620.7691507581
Atomization enthalpy at 298.15 K (kcal/mol): -1630.252066766
Atomization free energy at 298.15 K (kcal/mol): -1498.51031727