Molecule SMILES: C1CC23CC=CC2(C1)N3
Rotational constants A, B, C (GHz): 3.16631, 1.68858, 1.40525
Dipole moment mu (Debye): 1.7563
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 993.5432
Zero-point vibrational energy (Hartree): 0.174655
Internal energy at 0 K (Hartree): -366.011076
Internal energy at 298.15 K (Hartree): -366.004108
Enthalpy at 298.15 K (Hartree): -366.003164
Free energy at 298.15 K (Hartree): -366.041909
Heat capacity at 298.15 K (cal/mol K): 29.587
Atomization energy at 0 K (kcal/mol): -1976.6759403241
Atomization energy at 298.15 K (kcal/mol): -1990.0795325641
Atomization enthalpy at 298.15 K (kcal/mol): -2001.341436587
Atomization free energy at 298.15 K (kcal/mol): -1840.031463011