Molecule SMILES: C1C=C2C3OC3C3C2N13
Rotational constants A, B, C (GHz): 3.2805, 2.04693, 1.71115
Dipole moment mu (Debye): 1.0308
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 818.7674
Zero-point vibrational energy (Hartree): 0.126205
Internal energy at 0 K (Hartree): -400.632952
Internal energy at 298.15 K (Hartree): -400.626984
Enthalpy at 298.15 K (Hartree): -400.626039
Free energy at 298.15 K (Hartree): -400.662948
Heat capacity at 298.15 K (cal/mol K): 25.293
Atomization energy at 0 K (kcal/mol): -1603.4091142731
Atomization energy at 298.15 K (kcal/mol): -1613.885377028
Atomization enthalpy at 298.15 K (kcal/mol): -1622.774669522
Atomization free energy at 298.15 K (kcal/mol): -1492.725311799