Molecule SMILES: COCCCN1CC1
Rotational constants A, B, C (GHz): 8.98842, 0.66222, 0.64535
Dipole moment mu (Debye): 1.8018
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1774.2584
Zero-point vibrational energy (Hartree): 0.187388
Internal energy at 0 K (Hartree): -366.216842
Internal energy at 298.15 K (Hartree): -366.207307
Enthalpy at 298.15 K (Hartree): -366.206363
Free energy at 298.15 K (Hartree): -366.252202
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1872.625535489
Atomization energy at 298.15 K (kcal/mol): -1885.305609852
Atomization enthalpy at 298.15 K (kcal/mol): -1897.161137389
Atomization free energy at 298.15 K (kcal/mol): -1734.32192438