Molecule SMILES: CN(C)C12CC1OC2=O
Rotational constants A, B, C (GHz): 2.63137, 1.50574, 1.13309
Dipole moment mu (Debye): 4.4272
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1112.4842
Zero-point vibrational energy (Hartree): 0.14601
Internal energy at 0 K (Hartree): -439.057758
Internal energy at 298.15 K (Hartree): -439.049012
Enthalpy at 298.15 K (Hartree): -439.048068
Free energy at 298.15 K (Hartree): -439.091507
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1732.96022985
Atomization energy at 298.15 K (kcal/mol): -1743.4697505821
Atomization enthalpy at 298.15 K (kcal/mol): -1753.545662595
Atomization free energy at 298.15 K (kcal/mol): -1611.004483209