Molecule SMILES: c1c(onn1)C2CC2
Rotational constants A, B, C (GHz): 6.30777, 1.44965, 1.29915
Dipole moment mu (Debye): 4.2985
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 916.847
Zero-point vibrational energy (Hartree): 0.107827
Internal energy at 0 K (Hartree): -378.691204
Internal energy at 298.15 K (Hartree): -378.684605
Enthalpy at 298.15 K (Hartree): -378.683661
Free energy at 298.15 K (Hartree): -378.722469
Heat capacity at 298.15 K (cal/mol K): 24.367
Atomization energy at 0 K (kcal/mol): -1395.2066481451
Atomization energy at 298.15 K (kcal/mol): -1403.508592215
Atomization enthalpy at 298.15 K (kcal/mol): -1411.213147717
Atomization free energy at 298.15 K (kcal/mol): -1300.8236469641