Molecule SMILES: CCCOC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.58836, 0.71848, 0.62709
Dipole moment mu (Debye): 3.5871
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1830.8914
Zero-point vibrational energy (Hartree): 0.191632
Internal energy at 0 K (Hartree): -441.52509
Internal energy at 298.15 K (Hartree): -441.513791
Enthalpy at 298.15 K (Hartree): -441.512847
Free energy at 298.15 K (Hartree): -441.562899
Heat capacity at 298.15 K (cal/mol K): 39.591
Atomization energy at 0 K (kcal/mol): -2025.5300260101
Atomization energy at 298.15 K (kcal/mol): -2037.9917272411
Atomization enthalpy at 298.15 K (kcal/mol): -2050.439623274
Atomization free energy at 298.15 K (kcal/mol): -1879.3800423651