Molecule SMILES: C1OC2CCCN=C2O1
Rotational constants A, B, C (GHz): 3.2645, 1.56017, 1.13603
Dipole moment mu (Debye): 2.4714
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1064.7581
Zero-point vibrational energy (Hartree): 0.150981
Internal energy at 0 K (Hartree): -439.105619
Internal energy at 298.15 K (Hartree): -439.098329
Enthalpy at 298.15 K (Hartree): -439.097385
Free energy at 298.15 K (Hartree): -439.137827
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1762.9934380991
Atomization energy at 298.15 K (kcal/mol): -1774.416611935
Atomization enthalpy at 298.15 K (kcal/mol): -1784.492523948
Atomization free energy at 298.15 K (kcal/mol): -1640.0707000891