Molecule SMILES: Cc1cn2c(c1N)CC2
Rotational constants A, B, C (GHz): 3.11211, 1.4363, 1.00806
Dipole moment mu (Debye): 1.3505
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1191.7555
Zero-point vibrational energy (Hartree): 0.160767
Internal energy at 0 K (Hartree): -382.070115
Internal energy at 298.15 K (Hartree): -382.061312
Enthalpy at 298.15 K (Hartree): -382.060368
Free energy at 298.15 K (Hartree): -382.103533
Heat capacity at 298.15 K (cal/mol K): 32.824
Atomization energy at 0 K (kcal/mol): -1865.119272831
Atomization energy at 298.15 K (kcal/mol): -1876.482205803
Atomization enthalpy at 298.15 K (kcal/mol): -1887.151113821
Atomization free energy at 298.15 K (kcal/mol): -1736.4742802501