Molecule SMILES: c1c2n(cn1)CCCC2
Rotational constants A, B, C (GHz): 3.45352, 1.52884, 1.1072
Dipole moment mu (Debye): 4.343
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1089.432
Zero-point vibrational energy (Hartree): 0.164626
Internal energy at 0 K (Hartree): -382.132419
Internal energy at 298.15 K (Hartree): -382.125365
Enthalpy at 298.15 K (Hartree): -382.12442
Free energy at 298.15 K (Hartree): -382.163902
Heat capacity at 298.15 K (cal/mol K): 28.171
Atomization energy at 0 K (kcal/mol): -1904.2155935671
Atomization energy at 298.15 K (kcal/mol): -1916.6760397801
Atomization enthalpy at 298.15 K (kcal/mol): -1927.344320289
Atomization free energy at 298.15 K (kcal/mol): -1774.3563710711