Molecule SMILES: CC1=C2CC3(C)C2N3C1
Rotational constants A, B, C (GHz): 3.37025, 1.47451, 1.27039
Dipole moment mu (Debye): 1.1179
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1080.1775
Zero-point vibrational energy (Hartree): 0.169796
Internal energy at 0 K (Hartree): -365.90205
Internal energy at 298.15 K (Hartree): -365.893725
Enthalpy at 298.15 K (Hartree): -365.89278
Free energy at 298.15 K (Hartree): -365.934379
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1908.26114409
Atomization energy at 298.15 K (kcal/mol): -1920.8132066171
Atomization enthalpy at 298.15 K (kcal/mol): -1932.074483131
Atomization free energy at 298.15 K (kcal/mol): -1772.5554202411