Molecule SMILES: CCCC1C(CC)N1C
Rotational constants A, B, C (GHz): 2.3408, 0.87311, 0.74338
Dipole moment mu (Debye): 1.3632
Isotropic polarizability alpha (Bohr^3): 93.61
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1733.8704
Zero-point vibrational energy (Hartree): 0.23901
Internal energy at 0 K (Hartree): -369.591158
Internal energy at 298.15 K (Hartree): -369.579815
Enthalpy at 298.15 K (Hartree): -369.578871
Free energy at 298.15 K (Hartree): -369.628132
Heat capacity at 298.15 K (cal/mol K): 41.197
Atomization energy at 0 K (kcal/mol): -2339.6547563201
Atomization energy at 298.15 K (kcal/mol): -2355.6443131491
Atomization enthalpy at 298.15 K (kcal/mol): -2370.464193202
Atomization free energy at 298.15 K (kcal/mol): -2166.7509264601