Molecule SMILES: CC1N(C)CCOC1=O
Rotational constants A, B, C (GHz): 2.1982, 1.71824, 1.03976
Dipole moment mu (Debye): 4.2745
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1171.5896
Zero-point vibrational energy (Hartree): 0.171277
Internal energy at 0 K (Hartree): -440.314506
Internal energy at 298.15 K (Hartree): -440.305561
Enthalpy at 298.15 K (Hartree): -440.304616
Free energy at 298.15 K (Hartree): -440.348497
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1893.729290668
Atomization energy at 298.15 K (kcal/mol): -1905.8910425971
Atomization enthalpy at 298.15 K (kcal/mol): -1917.152319111
Atomization free energy at 298.15 K (kcal/mol): -1758.554439433