Molecule SMILES: CCC1COC(=N)CN1
Rotational constants A, B, C (GHz): 4.07922, 0.9649, 0.81885
Dipole moment mu (Debye): 3.071
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1436.1993
Zero-point vibrational energy (Hartree): 0.184259
Internal energy at 0 K (Hartree): -420.418296
Internal energy at 298.15 K (Hartree): -420.409174
Enthalpy at 298.15 K (Hartree): -420.40823
Free energy at 298.15 K (Hartree): -420.452502
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1946.5875112831
Atomization energy at 298.15 K (kcal/mol): -1959.526746863
Atomization enthalpy at 298.15 K (kcal/mol): -1971.3816468911
Atomization free energy at 298.15 K (kcal/mol): -1804.81001035