Molecule SMILES: c1c[nH]c2c1CCCN2
Rotational constants A, B, C (GHz): 3.37061, 1.53613, 1.09846
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1097.511
Zero-point vibrational energy (Hartree): 0.164281
Internal energy at 0 K (Hartree): -382.116805
Internal energy at 298.15 K (Hartree): -382.109514
Enthalpy at 298.15 K (Hartree): -382.10857
Free energy at 298.15 K (Hartree): -382.148203
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1894.417668041
Atomization energy at 298.15 K (kcal/mol): -1906.7293946211
Atomization enthalpy at 298.15 K (kcal/mol): -1917.398302639
Atomization free energy at 298.15 K (kcal/mol): -1764.5051072801