Molecule SMILES: CC12C3N1C1C2CC=C31
Rotational constants A, B, C (GHz): 3.10391, 1.90084, 1.65265
Dipole moment mu (Debye): 2.1577
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1587
Electronic spatial extent r2 (Bohr^2): 892.6465
Zero-point vibrational energy (Hartree): 0.148101
Internal energy at 0 K (Hartree): -364.684252
Internal energy at 298.15 K (Hartree): -364.677374
Enthalpy at 298.15 K (Hartree): -364.67643
Free energy at 298.15 K (Hartree): -364.715002
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1771.933558822
Atomization energy at 298.15 K (kcal/mol): -1783.616521384
Atomization enthalpy at 298.15 K (kcal/mol): -1793.692433397
Atomization free energy at 298.15 K (kcal/mol): -1648.6079600341