Molecule SMILES: c1c(n[nH]n1)N2CCC2
Rotational constants A, B, C (GHz): 5.13808, 1.08439, 0.92366
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1232.5898
Zero-point vibrational energy (Hartree): 0.139481
Internal energy at 0 K (Hartree): -414.168377
Internal energy at 298.15 K (Hartree): -414.160806
Enthalpy at 298.15 K (Hartree): -414.159862
Free energy at 298.15 K (Hartree): -414.201127
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1629.571219501
Atomization energy at 298.15 K (kcal/mol): -1639.928883055
Atomization enthalpy at 298.15 K (kcal/mol): -1649.411799063
Atomization free energy at 298.15 K (kcal/mol): -1513.261798842