Molecule SMILES: CCC(CO)C(=N)OC
Rotational constants A, B, C (GHz): 2.15827, 1.06245, 0.8366
Dipole moment mu (Debye): 1.7972
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1491.4598
Zero-point vibrational energy (Hartree): 0.191998
Internal energy at 0 K (Hartree): -441.487468
Internal energy at 298.15 K (Hartree): -441.476281
Enthalpy at 298.15 K (Hartree): -441.475337
Free energy at 298.15 K (Hartree): -441.52479
Heat capacity at 298.15 K (cal/mol K): 39.159
Atomization energy at 0 K (kcal/mol): -2001.9218824121
Atomization energy at 298.15 K (kcal/mol): -2014.453864651
Atomization enthalpy at 298.15 K (kcal/mol): -2026.9017606841
Atomization free energy at 298.15 K (kcal/mol): -1855.466301884