Molecule SMILES: c1c2c([nH]n1)C=CCN2
Rotational constants A, B, C (GHz): 3.72139, 1.59324, 1.14324
Dipole moment mu (Debye): 2.8504
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1013.4038
Zero-point vibrational energy (Hartree): 0.129193
Internal energy at 0 K (Hartree): -396.949835
Internal energy at 298.15 K (Hartree): -396.9431
Enthalpy at 298.15 K (Hartree): -396.942156
Free energy at 298.15 K (Hartree): -396.980805
Heat capacity at 298.15 K (cal/mol K): 27.001
Atomization energy at 0 K (kcal/mol): -1641.380938881
Atomization energy at 298.15 K (kcal/mol): -1651.375274724
Atomization enthalpy at 298.15 K (kcal/mol): -1660.265194727
Atomization free energy at 298.15 K (kcal/mol): -1530.948140007