Molecule SMILES: OC1C2C3CN4C1C2C34
Rotational constants A, B, C (GHz): 2.9667, 1.99721, 1.79721
Dipole moment mu (Debye): 1.599
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 845.8613
Zero-point vibrational energy (Hartree): 0.150481
Internal energy at 0 K (Hartree): -401.849096
Internal energy at 298.15 K (Hartree): -401.842796
Enthalpy at 298.15 K (Hartree): -401.841852
Free energy at 298.15 K (Hartree): -401.879336
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1738.698799655
Atomization energy at 298.15 K (kcal/mol): -1750.74383491
Atomization enthalpy at 298.15 K (kcal/mol): -1760.819746923
Atomization free energy at 298.15 K (kcal/mol): -1614.797147605