Molecule SMILES: C1C2CCN=C3OC1C23
Rotational constants A, B, C (GHz): 2.94282, 2.04209, 1.46521
Dipole moment mu (Debye): 3.7811
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 908.6137
Zero-point vibrational energy (Hartree): 0.151037
Internal energy at 0 K (Hartree): -401.918287
Internal energy at 298.15 K (Hartree): -401.911877
Enthalpy at 298.15 K (Hartree): -401.910933
Free energy at 298.15 K (Hartree): -401.948762
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1782.1167748741
Atomization energy at 298.15 K (kcal/mol): -1794.0927841391
Atomization enthalpy at 298.15 K (kcal/mol): -1804.168696152
Atomization free energy at 298.15 K (kcal/mol): -1658.362587439