Molecule SMILES: C1CN(CC1=O)CCO
Rotational constants A, B, C (GHz): 2.80714, 1.09189, 0.8705
Dipole moment mu (Debye): 3.7097
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1355.185
Zero-point vibrational energy (Hartree): 0.17056
Internal energy at 0 K (Hartree): -440.288943
Internal energy at 298.15 K (Hartree): -440.279706
Enthalpy at 298.15 K (Hartree): -440.278762
Free energy at 298.15 K (Hartree): -440.323962
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1877.6882781011
Atomization energy at 298.15 K (kcal/mol): -1889.666797402
Atomization enthalpy at 298.15 K (kcal/mol): -1900.928701425
Atomization free energy at 298.15 K (kcal/mol): -1743.158506118