Molecule SMILES: C(C1CC=CC1)N1CC1
Rotational constants A, B, C (GHz): 4.29743, 0.88131, 0.833
Dipole moment mu (Debye): 1.0609
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1474.1242
Zero-point vibrational energy (Hartree): 0.195638
Internal energy at 0 K (Hartree): -367.191731
Internal energy at 298.15 K (Hartree): -367.183131
Enthalpy at 298.15 K (Hartree): -367.182187
Free energy at 298.15 K (Hartree): -367.225757
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -2089.6959588051
Atomization energy at 298.15 K (kcal/mol): -2103.8525618451
Atomization enthalpy at 298.15 K (kcal/mol): -2116.300457878
Atomization free energy at 298.15 K (kcal/mol): -1941.6841559571