Molecule SMILES: CCC1(CO)COC1=N
Rotational constants A, B, C (GHz): 1.86277, 1.50386, 1.28656
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1154.7022
Zero-point vibrational energy (Hartree): 0.170309
Internal energy at 0 K (Hartree): -440.284165
Internal energy at 298.15 K (Hartree): -440.27453
Enthalpy at 298.15 K (Hartree): -440.273586
Free energy at 298.15 K (Hartree): -440.318734
Heat capacity at 298.15 K (cal/mol K): 35.233
Atomization energy at 0 K (kcal/mol): -1874.690040099
Atomization energy at 298.15 K (kcal/mol): -1886.4188108181
Atomization enthalpy at 298.15 K (kcal/mol): -1897.6807148411
Atomization free energy at 298.15 K (kcal/mol): -1739.877889066