Molecule SMILES: c1cnn2c1CCCC2
Rotational constants A, B, C (GHz): 3.41873, 1.5636, 1.12143
Dipole moment mu (Debye): 2.9538
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1082.4478
Zero-point vibrational energy (Hartree): 0.164566
Internal energy at 0 K (Hartree): -382.119497
Internal energy at 298.15 K (Hartree): -382.112465
Enthalpy at 298.15 K (Hartree): -382.11152
Free energy at 298.15 K (Hartree): -382.150939
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1896.1069222691
Atomization energy at 298.15 K (kcal/mol): -1908.5811736801
Atomization enthalpy at 298.15 K (kcal/mol): -1919.249454189
Atomization free energy at 298.15 K (kcal/mol): -1766.2219719041