Molecule SMILES: c1c2c([nH]n1)NCC=C2
Rotational constants A, B, C (GHz): 3.73312, 1.5929, 1.14225
Dipole moment mu (Debye): 2.8007
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1014.0835
Zero-point vibrational energy (Hartree): 0.12923
Internal energy at 0 K (Hartree): -396.953236
Internal energy at 298.15 K (Hartree): -396.946477
Enthalpy at 298.15 K (Hartree): -396.945533
Free energy at 298.15 K (Hartree): -396.984267
Heat capacity at 298.15 K (cal/mol K): 26.995
Atomization energy at 0 K (kcal/mol): -1643.51509699
Atomization energy at 298.15 K (kcal/mol): -1653.494372617
Atomization enthalpy at 298.15 K (kcal/mol): -1662.38429262
Atomization free energy at 298.15 K (kcal/mol): -1533.120576165