Molecule SMILES: Cc1c[nH]c(n1)N2CC2
Rotational constants A, B, C (GHz): 4.00855, 1.11611, 0.94176
Dipole moment mu (Debye): 1.7045
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1274.0472
Zero-point vibrational energy (Hartree): 0.14911
Internal energy at 0 K (Hartree): -398.146885
Internal energy at 298.15 K (Hartree): -398.138493
Enthalpy at 298.15 K (Hartree): -398.137549
Free energy at 298.15 K (Hartree): -398.181286
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1764.688967417
Atomization energy at 298.15 K (kcal/mol): -1775.420626335
Atomization enthalpy at 298.15 K (kcal/mol): -1785.496538348
Atomization free energy at 298.15 K (kcal/mol): -1643.03819015