Molecule SMILES: CC(=O)OCCN1CC1
Rotational constants A, B, C (GHz): 5.56381, 0.61434, 0.57884
Dipole moment mu (Debye): 2.647
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1928.9255
Zero-point vibrational energy (Hartree): 0.1688
Internal energy at 0 K (Hartree): -440.288443
Internal energy at 298.15 K (Hartree): -440.27828
Enthalpy at 298.15 K (Hartree): -440.277335
Free energy at 298.15 K (Hartree): -440.325872
Heat capacity at 298.15 K (cal/mol K): 34.776
Atomization energy at 0 K (kcal/mol): -1877.374523601
Atomization energy at 298.15 K (kcal/mol): -1888.771969568
Atomization enthalpy at 298.15 K (kcal/mol): -1900.033246082
Atomization free energy at 298.15 K (kcal/mol): -1744.3570483081