Molecule SMILES: CC(CO)N1CC1CO
Rotational constants A, B, C (GHz): 2.41787, 1.05112, 1.00578
Dipole moment mu (Debye): 3.5046
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1351.6613
Zero-point vibrational energy (Hartree): 0.193012
Internal energy at 0 K (Hartree): -441.442282
Internal energy at 298.15 K (Hartree): -441.43209
Enthalpy at 298.15 K (Hartree): -441.431146
Free energy at 298.15 K (Hartree): -441.477441
Heat capacity at 298.15 K (cal/mol K): 37.798
Atomization energy at 0 K (kcal/mol): -1973.567260738
Atomization energy at 298.15 K (kcal/mol): -1986.723614432
Atomization enthalpy at 298.15 K (kcal/mol): -1999.171510465
Atomization free energy at 298.15 K (kcal/mol): -1825.754378243