Molecule SMILES: CCCOC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.3954, 0.72444, 0.63
Dipole moment mu (Debye): 1.0143
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1779.6105
Zero-point vibrational energy (Hartree): 0.157926
Internal energy at 0 K (Hartree): -456.38822
Internal energy at 298.15 K (Hartree): -456.377911
Enthalpy at 298.15 K (Hartree): -456.376967
Free energy at 298.15 K (Hartree): -456.424771
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -1791.3813177501
Atomization energy at 298.15 K (kcal/mol): -1801.79796715
Atomization enthalpy at 298.15 K (kcal/mol): -1812.466875168
Atomization free energy at 298.15 K (kcal/mol): -1664.190263522