Molecule SMILES: CCc1c(non1)C
Rotational constants A, B, C (GHz): 3.13136, 1.85347, 1.27664
Dipole moment mu (Debye): 4.0912
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 963.5522
Zero-point vibrational energy (Hartree): 0.129871
Internal energy at 0 K (Hartree): -379.902313
Internal energy at 298.15 K (Hartree): -379.894315
Enthalpy at 298.15 K (Hartree): -379.893371
Free energy at 298.15 K (Hartree): -379.935245
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1527.336825712
Atomization energy at 298.15 K (kcal/mol): -1536.537990179
Atomization enthalpy at 298.15 K (kcal/mol): -1545.428537691
Atomization free energy at 298.15 K (kcal/mol): -1420.6289202621