Molecule SMILES: CCC1OC(=N)CC=C1
Rotational constants A, B, C (GHz): 2.47133, 1.3635, 0.9613
Dipole moment mu (Debye): 3.2029
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1274.7641
Zero-point vibrational energy (Hartree): 0.171252
Internal energy at 0 K (Hartree): -403.175351
Internal energy at 298.15 K (Hartree): -403.166274
Enthalpy at 298.15 K (Hartree): -403.16533
Free energy at 298.15 K (Hartree): -403.210905
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1943.084128536
Atomization energy at 298.15 K (kcal/mol): -1955.163676786
Atomization enthalpy at 298.15 K (kcal/mol): -1966.425580809
Atomization free energy at 298.15 K (kcal/mol): -1809.14609754