Molecule SMILES: OC1C2C=CC3CN2C13
Rotational constants A, B, C (GHz): 2.88934, 1.91291, 1.69345
Dipole moment mu (Debye): 2.1894
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 877.5016
Zero-point vibrational energy (Hartree): 0.150804
Internal energy at 0 K (Hartree): -401.89213
Internal energy at 298.15 K (Hartree): -401.885686
Enthalpy at 298.15 K (Hartree): -401.884742
Free energy at 298.15 K (Hartree): -401.922458
Heat capacity at 298.15 K (cal/mol K): 27.793
Atomization energy at 0 K (kcal/mol): -1765.7030219611
Atomization energy at 298.15 K (kcal/mol): -1777.6576959201
Atomization enthalpy at 298.15 K (kcal/mol): -1787.733607933
Atomization free energy at 298.15 K (kcal/mol): -1641.8565907031