Molecule SMILES: c1c(onn1)C2CCC2
Rotational constants A, B, C (GHz): 5.00737, 0.99561, 0.9561
Dipole moment mu (Debye): 4.1799
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1253.4917
Zero-point vibrational energy (Hartree): 0.137124
Internal energy at 0 K (Hartree): -417.980586
Internal energy at 298.15 K (Hartree): -417.973023
Enthalpy at 298.15 K (Hartree): -417.972079
Free energy at 298.15 K (Hartree): -418.013614
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1672.6057867211
Atomization energy at 298.15 K (kcal/mol): -1682.9690978561
Atomization enthalpy at 298.15 K (kcal/mol): -1692.4520138641
Atomization free energy at 298.15 K (kcal/mol): -1556.8310037301