Molecule SMILES: CCC1CN=C(N1)OC
Rotational constants A, B, C (GHz): 3.32622, 0.99398, 0.85477
Dipole moment mu (Debye): 1.6663
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1445.8478
Zero-point vibrational energy (Hartree): 0.18349
Internal energy at 0 K (Hartree): -420.430592
Internal energy at 298.15 K (Hartree): -420.42102
Enthalpy at 298.15 K (Hartree): -420.420076
Free energy at 298.15 K (Hartree): -420.465403
Heat capacity at 298.15 K (cal/mol K): 34.772
Atomization energy at 0 K (kcal/mol): -1954.303361947
Atomization energy at 298.15 K (kcal/mol): -1966.9602184771
Atomization enthalpy at 298.15 K (kcal/mol): -1978.815118505
Atomization free energy at 298.15 K (kcal/mol): -1812.905503959