Molecule SMILES: c1c2n(cn1)C3(C2)CC3
Rotational constants A, B, C (GHz): 4.17173, 1.37258, 1.13482
Dipole moment mu (Debye): 4.2224
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1070.4043
Zero-point vibrational energy (Hartree): 0.138425
Internal energy at 0 K (Hartree): -380.853888
Internal energy at 298.15 K (Hartree): -380.846842
Enthalpy at 298.15 K (Hartree): -380.845897
Free energy at 298.15 K (Hartree): -380.885489
Heat capacity at 298.15 K (cal/mol K): 27.737
Atomization energy at 0 K (kcal/mol): -1729.777504202
Atomization energy at 298.15 K (kcal/mol): -1740.4658649991
Atomization enthalpy at 298.15 K (kcal/mol): -1749.948153498
Atomization free energy at 298.15 K (kcal/mol): -1613.3632895401