Molecule SMILES: c1c(c[nH]c1N)C2CC2
Rotational constants A, B, C (GHz): 4.93964, 0.92749, 0.82358
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1413.7292
Zero-point vibrational energy (Hartree): 0.161198
Internal energy at 0 K (Hartree): -382.088191
Internal energy at 298.15 K (Hartree): -382.079452
Enthalpy at 298.15 K (Hartree): -382.078507
Free energy at 298.15 K (Hartree): -382.122291
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1876.462125515
Atomization energy at 298.15 K (kcal/mol): -1887.865219063
Atomization enthalpy at 298.15 K (kcal/mol): -1898.533499572
Atomization free energy at 298.15 K (kcal/mol): -1748.245094072