Molecule SMILES: C1C2C3N1C1C=C3CC21
Rotational constants A, B, C (GHz): 3.41559, 2.23301, 1.95979
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1241
Electronic spatial extent r2 (Bohr^2): 784.9586
Zero-point vibrational energy (Hartree): 0.150808
Internal energy at 0 K (Hartree): -364.658625
Internal energy at 298.15 K (Hartree): -364.652961
Enthalpy at 298.15 K (Hartree): -364.652017
Free energy at 298.15 K (Hartree): -364.688031
Heat capacity at 298.15 K (cal/mol K): 25.663
Atomization energy at 0 K (kcal/mol): -1755.852385679
Atomization energy at 298.15 K (kcal/mol): -1768.2971441671
Atomization enthalpy at 298.15 K (kcal/mol): -1778.37305618
Atomization free energy at 298.15 K (kcal/mol): -1631.683414795