Molecule SMILES: c1c(c(no1)N)C2CC2
Rotational constants A, B, C (GHz): 2.99448, 1.33396, 0.97772
Dipole moment mu (Debye): 3.6047
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1184.9707
Zero-point vibrational energy (Hartree): 0.137508
Internal energy at 0 K (Hartree): -417.989403
Internal energy at 298.15 K (Hartree): -417.981409
Enthalpy at 298.15 K (Hartree): -417.980465
Free energy at 298.15 K (Hartree): -418.022471
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1678.138533574
Atomization energy at 298.15 K (kcal/mol): -1688.23138833
Atomization enthalpy at 298.15 K (kcal/mol): -1697.714304338
Atomization free energy at 298.15 K (kcal/mol): -1562.388850943