Molecule SMILES: CN(C)C1COC1=O
Rotational constants A, B, C (GHz): 3.23132, 1.66049, 1.42604
Dipole moment mu (Debye): 3.4165
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 943.3889
Zero-point vibrational energy (Hartree): 0.141648
Internal energy at 0 K (Hartree): -401.002689
Internal energy at 298.15 K (Hartree): -400.994436
Enthalpy at 298.15 K (Hartree): -400.993492
Free energy at 298.15 K (Hartree): -401.035632
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1602.251987677
Atomization energy at 298.15 K (kcal/mol): -1612.181690093
Atomization enthalpy at 298.15 K (kcal/mol): -1621.66523361
Atomization free energy at 298.15 K (kcal/mol): -1488.917587187