Molecule SMILES: OCC1=NC2CC3C2N13
Rotational constants A, B, C (GHz): 4.01938, 1.3192, 1.18965
Dipole moment mu (Debye): 3.477
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1057.4099
Zero-point vibrational energy (Hartree): 0.137554
Internal energy at 0 K (Hartree): -417.96212
Internal energy at 298.15 K (Hartree): -417.954913
Enthalpy at 298.15 K (Hartree): -417.953968
Free energy at 298.15 K (Hartree): -417.993869
Heat capacity at 298.15 K (cal/mol K): 28.204
Atomization energy at 0 K (kcal/mol): -1661.0182055271
Atomization energy at 298.15 K (kcal/mol): -1671.604909866
Atomization enthalpy at 298.15 K (kcal/mol): -1681.087198365
Atomization free energy at 298.15 K (kcal/mol): -1544.4408385251