Molecule SMILES: COC=NCC1CCO1
Rotational constants A, B, C (GHz): 4.17738, 0.72661, 0.65317
Dipole moment mu (Debye): 2.6296
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1748.7992
Zero-point vibrational energy (Hartree): 0.169358
Internal energy at 0 K (Hartree): -440.253967
Internal energy at 298.15 K (Hartree): -440.243985
Enthalpy at 298.15 K (Hartree): -440.24304
Free energy at 298.15 K (Hartree): -440.291224
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1855.740523317
Atomization energy at 298.15 K (kcal/mol): -1867.251548413
Atomization enthalpy at 298.15 K (kcal/mol): -1878.512824927
Atomization free energy at 298.15 K (kcal/mol): -1722.615116476