Molecule SMILES: CCC(=N)OCCOC
Rotational constants A, B, C (GHz): 3.72351, 0.77259, 0.6915
Dipole moment mu (Debye): 3.1995
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1730.0692
Zero-point vibrational energy (Hartree): 0.192062
Internal energy at 0 K (Hartree): -441.482903
Internal energy at 298.15 K (Hartree): -441.471933
Enthalpy at 298.15 K (Hartree): -441.470988
Free energy at 298.15 K (Hartree): -441.520579
Heat capacity at 298.15 K (cal/mol K): 37.841
Atomization energy at 0 K (kcal/mol): -1999.0573038271
Atomization energy at 298.15 K (kcal/mol): -2011.725455519
Atomization enthalpy at 298.15 K (kcal/mol): -2024.172724043
Atomization free energy at 298.15 K (kcal/mol): -1852.823861485