Molecule SMILES: COC1CN(C)CC1=O
Rotational constants A, B, C (GHz): 2.29595, 1.48127, 1.13914
Dipole moment mu (Debye): 1.33
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1167.244
Zero-point vibrational energy (Hartree): 0.169831
Internal energy at 0 K (Hartree): -440.278971
Internal energy at 298.15 K (Hartree): -440.26956
Enthalpy at 298.15 K (Hartree): -440.268616
Free energy at 298.15 K (Hartree): -440.313531
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -1871.4307583531
Atomization energy at 298.15 K (kcal/mol): -1883.300091088
Atomization enthalpy at 298.15 K (kcal/mol): -1894.561995111
Atomization free energy at 298.15 K (kcal/mol): -1736.6129597391